element(s): ['H', 'O', 'Si'] AFLOW prototype label: A2B3C2_hR28_148_cf_2f_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4750917', '1.6358027', '0.22918938', '0.32394144', '0.25648521', '0.091036313', '0.88244606', '0.30142078', '0.23113967', '0.54293343', '0.25342622', '0.43540282', '0.80780354', '0.34192885', '0.2340613', '0.74798597'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.22918938] [0.84649602 0.52754313 0.40998919] [0.94292282 0.81556453 0.35849796] [0.75454869 0.69107399 0.49887753] [0. 0. 0.32394144] [0.90060348 0.6933394 0.44132537]] spacegroup = 148 cell = [[9.4751, 0, 0], [-4.73755, 8.2056773033979, 0], [0, 0, 15.4994]] ========================================= Step Time Energy fmax BFGS: 0 13:22:59 -309.024900 25.2913 BFGS: 1 13:23:00 -349.211070 13.5274 BFGS: 2 13:23:00 -369.266742 4.9843 BFGS: 3 13:23:00 -373.991305 1.9037 BFGS: 4 13:23:00 -374.949598 0.6234 BFGS: 5 13:23:00 -375.065604 0.1359 BFGS: 6 13:23:00 -375.074264 0.0505 BFGS: 7 13:23:00 -375.075886 0.0412 BFGS: 8 13:23:00 -375.078830 0.0566 BFGS: 9 13:23:00 -375.087164 0.1011 BFGS: 10 13:23:00 -375.095784 0.1053 BFGS: 11 13:23:01 -375.105720 0.1008 BFGS: 12 13:23:01 -375.117513 0.1233 BFGS: 13 13:23:01 -375.138214 0.1479 BFGS: 14 13:23:01 -375.172790 0.2374 BFGS: 15 13:23:01 -375.204815 0.3110 BFGS: 16 13:23:01 -375.242532 0.3290 BFGS: 17 13:23:01 -375.294965 0.2448 BFGS: 18 13:23:01 -375.332020 0.1585 BFGS: 19 13:23:01 -375.359828 0.1404 BFGS: 20 13:23:02 -375.390265 0.1730 BFGS: 21 13:23:02 -375.423575 0.1879 BFGS: 22 13:23:02 -375.457889 0.2200 BFGS: 23 13:23:02 -375.466965 0.2002 BFGS: 24 13:23:02 -375.494077 0.1976 BFGS: 25 13:23:03 -375.524537 0.1844 BFGS: 26 13:23:03 -375.563952 0.1703 BFGS: 27 13:23:03 -375.582494 0.1079 BFGS: 28 13:23:03 -375.590664 0.0823 BFGS: 29 13:23:03 -375.597570 0.0965 BFGS: 30 13:23:03 -375.609696 0.1273 BFGS: 31 13:23:03 -375.634258 0.2114 BFGS: 32 13:23:04 -375.668995 0.2663 BFGS: 33 13:23:04 -375.704267 0.2994 BFGS: 34 13:23:04 -375.739616 0.2932 BFGS: 35 13:23:04 -375.772272 0.2657 BFGS: 36 13:23:04 -375.801734 0.2306 BFGS: 37 13:23:04 -375.828472 0.1973 BFGS: 38 13:23:04 -375.853854 0.1663 BFGS: 39 13:23:05 -375.878424 0.1385 BFGS: 40 13:23:05 -375.902855 0.1262 BFGS: 41 13:23:05 -375.928856 0.1368 BFGS: 42 13:23:05 -375.967764 0.1629 BFGS: 43 13:23:05 -375.999981 0.1510 BFGS: 44 13:23:06 -376.030773 0.1417 BFGS: 45 13:23:06 -376.056977 0.1540 BFGS: 46 13:23:06 -376.083354 0.1548 BFGS: 47 13:23:06 -376.108263 0.1539 BFGS: 48 13:23:06 -376.131832 0.1597 BFGS: 49 13:23:06 -376.154170 0.1704 BFGS: 50 13:23:07 -376.175072 0.1798 BFGS: 51 13:23:07 -376.195182 0.1874 BFGS: 52 13:23:07 -376.214295 0.1929 BFGS: 53 13:23:07 -376.232515 0.1959 BFGS: 54 13:23:07 -376.249946 0.1957 BFGS: 55 13:23:07 -376.266693 0.1920 BFGS: 56 13:23:08 -376.282838 0.1840 BFGS: 57 13:23:08 -376.339758 0.1748 BFGS: 58 13:23:08 -376.353423 0.1724 BFGS: 59 13:23:08 -376.366138 0.1662 BFGS: 60 13:23:09 -376.378534 0.1661 BFGS: 61 13:23:09 -376.392097 0.1683 BFGS: 62 13:23:09 -376.409565 0.1790 BFGS: 63 13:23:09 -376.435482 0.2073 BFGS: 64 13:23:10 -376.465399 0.2273 BFGS: 65 13:23:10 -376.500276 0.2073 BFGS: 66 13:23:10 -376.526850 0.1548 BFGS: 67 13:23:11 -376.556266 0.1679 BFGS: 68 13:23:11 -376.591963 0.1809 BFGS: 69 13:23:11 -376.611007 0.1791 BFGS: 70 13:23:11 -376.623366 0.1726 BFGS: 71 13:23:11 -376.631626 0.1630 BFGS: 72 13:23:12 -376.636389 0.1498 BFGS: 73 13:23:12 -376.638907 0.1343 BFGS: 74 13:23:12 -376.642242 0.1200 BFGS: 75 13:23:12 -376.650532 0.0986 BFGS: 76 13:23:12 -376.661226 0.1288 BFGS: 77 13:23:12 -376.673987 0.1517 BFGS: 78 13:23:13 -376.688297 0.1681 BFGS: 79 13:23:13 -376.703796 0.1805 BFGS: 80 13:23:13 -376.720203 0.1894 BFGS: 81 13:23:13 -376.737324 0.1960 BFGS: 82 13:23:13 -376.755000 0.2005 BFGS: 83 13:23:13 -376.773106 0.2034 BFGS: 84 13:23:13 -376.791534 0.2047 BFGS: 85 13:23:14 -376.810189 0.2050 BFGS: 86 13:23:14 -376.828984 0.2042 BFGS: 87 13:23:14 -376.847836 0.2025 BFGS: 88 13:23:14 -376.866671 0.2000 BFGS: 89 13:23:14 -376.885415 0.1971 BFGS: 90 13:23:14 -376.904002 0.1968 BFGS: 91 13:23:14 -376.922366 0.1961 BFGS: 92 13:23:14 -376.940447 0.1949 BFGS: 93 13:23:15 -376.958189 0.1934 BFGS: 94 13:23:15 -376.975537 0.1915 BFGS: 95 13:23:15 -376.992443 0.1893 BFGS: 96 13:23:15 -377.008861 0.1868 BFGS: 97 13:23:16 -377.024752 0.1841 BFGS: 98 13:23:16 -377.040077 0.1812 BFGS: 99 13:23:16 -377.054804 0.1781 BFGS: 100 13:23:16 -377.068906 0.1748 BFGS: 101 13:23:16 -377.082361 0.1714 BFGS: 102 13:23:17 -377.095150 0.1678 BFGS: 103 13:23:17 -377.107262 0.1642 BFGS: 104 13:23:17 -377.118689 0.1605 BFGS: 105 13:23:17 -377.129433 0.1567 BFGS: 106 13:23:17 -377.139499 0.1529 BFGS: 107 13:23:18 -377.148899 0.1491 BFGS: 108 13:23:18 -377.157655 0.1454 BFGS: 109 13:23:18 -377.165793 0.1417 BFGS: 110 13:23:19 -377.173346 0.1380 BFGS: 111 13:23:19 -377.180352 0.1386 BFGS: 112 13:23:19 -377.186855 0.1423 BFGS: 113 13:23:19 -377.192899 0.1458 BFGS: 114 13:23:20 -377.198530 0.1491 BFGS: 115 13:23:20 -377.203791 0.1523 BFGS: 116 13:23:21 -377.208721 0.1552 BFGS: 117 13:23:21 -377.213355 0.1580 BFGS: 118 13:23:21 -377.217890 0.1639 BFGS: 119 13:23:22 -377.223234 0.1694 BFGS: 120 13:23:22 -377.228871 0.1734 BFGS: 121 13:23:22 -377.234104 0.1776 BFGS: 122 13:23:23 -377.239285 0.1805 BFGS: 123 13:23:23 -377.244378 0.1828 BFGS: 124 13:23:23 -377.249406 0.1843 BFGS: 125 13:23:24 -377.254366 0.1853 BFGS: 126 13:23:24 -377.259256 0.1859 BFGS: 127 13:23:25 -377.264070 0.1861 BFGS: 128 13:23:25 -377.268803 0.1860 BFGS: 129 13:23:25 -377.273450 0.1856 BFGS: 130 13:23:26 -377.278009 0.1850 BFGS: 131 13:23:27 -377.282474 0.1842 BFGS: 132 13:23:27 -377.286843 0.1832 BFGS: 133 13:23:28 -377.291117 0.1833 BFGS: 134 13:23:28 -377.295293 0.1846 BFGS: 135 13:23:28 -377.299373 0.1858 BFGS: 136 13:23:29 -377.303356 0.1870 BFGS: 137 13:23:29 -377.307243 0.1880 BFGS: 138 13:23:29 -377.311036 0.1899 BFGS: 139 13:23:30 -377.314736 0.1933 BFGS: 140 13:23:30 -377.318033 0.1909 BFGS: 141 13:23:30 -377.321942 0.1990 BFGS: 142 13:23:30 -377.325448 0.2059 BFGS: 143 13:23:30 -377.328722 0.2112 BFGS: 144 13:23:31 -377.331834 0.2158 BFGS: 145 13:23:31 -377.334813 0.2200 BFGS: 146 13:23:31 -377.337678 0.2239 BFGS: 147 13:23:31 -377.340443 0.2276 BFGS: 148 13:23:31 -377.343121 0.2310 BFGS: 149 13:23:32 -377.345724 0.2342 BFGS: 150 13:23:32 -377.348263 0.2372 BFGS: 151 13:23:32 -377.350750 0.2401 BFGS: 152 13:23:32 -377.353198 0.2429 BFGS: 153 13:23:33 -377.355619 0.2455 BFGS: 154 13:23:33 -377.358028 0.2479 BFGS: 155 13:23:33 -377.360441 0.2503 BFGS: 156 13:23:33 -377.362875 0.2525 BFGS: 157 13:23:34 -377.365348 0.2547 BFGS: 158 13:23:34 -377.367878 0.2567 BFGS: 159 13:23:34 -377.370486 0.2585 BFGS: 160 13:23:35 -377.373189 0.2603 BFGS: 161 13:23:35 -377.376008 0.2620 BFGS: 162 13:23:35 -377.378961 0.2635 BFGS: 163 13:23:36 -377.382066 0.2650 BFGS: 164 13:23:36 -377.385339 0.2663 BFGS: 165 13:23:36 -377.388795 0.2676 BFGS: 166 13:23:36 -377.392447 0.2687 BFGS: 167 13:23:37 -377.396307 0.2697 BFGS: 168 13:23:37 -377.400387 0.2707 BFGS: 169 13:23:37 -377.404694 0.2715 BFGS: 170 13:23:38 -377.408170 0.2718 BFGS: 171 13:23:38 -377.413053 0.2728 BFGS: 172 13:23:38 -377.418169 0.2735 BFGS: 173 13:23:38 -377.423533 0.2740 BFGS: 174 13:23:38 -377.429151 0.2744 BFGS: 175 13:23:39 -377.435025 0.2747 BFGS: 176 13:23:39 -377.441159 0.2749 BFGS: 177 13:23:39 -377.447553 0.2750 BFGS: 178 13:23:39 -377.454207 0.2751 BFGS: 179 13:23:40 -377.461123 0.2750 BFGS: 180 13:23:40 -377.468300 0.2749 BFGS: 181 13:23:40 -377.475738 0.2747 BFGS: 182 13:23:41 -377.483435 0.2745 BFGS: 183 13:23:41 -377.491391 0.2741 BFGS: 184 13:23:42 -377.499604 0.2737 BFGS: 185 13:23:42 -377.508073 0.2732 BFGS: 186 13:23:43 -377.516798 0.2726 BFGS: 187 13:23:43 -377.525775 0.2719 BFGS: 188 13:23:44 -377.535004 0.2712 BFGS: 189 13:23:44 -377.544482 0.2704 BFGS: 190 13:23:44 -377.554207 0.2695 BFGS: 191 13:23:45 -377.564178 0.2686 BFGS: 192 13:23:45 -377.574391 0.2676 BFGS: 193 13:23:46 -377.584846 0.2665 BFGS: 194 13:23:46 -377.595539 0.2653 BFGS: 195 13:23:47 -377.606468 0.2641 BFGS: 196 13:23:47 -377.617630 0.2628 BFGS: 197 13:23:48 -377.629021 0.2614 BFGS: 198 13:23:48 -377.640639 0.2599 BFGS: 199 13:23:49 -377.652482 0.2584 BFGS: 200 13:23:49 -377.664545 0.2568 BFGS: 201 13:23:49 -377.676826 0.2552 BFGS: 202 13:23:50 -377.689321 0.2534 BFGS: 203 13:23:50 -377.702027 0.2516 BFGS: 204 13:23:51 -377.714940 0.2497 BFGS: 205 13:23:51 -377.728056 0.2477 BFGS: 206 13:23:52 -377.821239 0.2757 BFGS: 207 13:23:52 -377.764889 0.2467 BFGS: 208 13:23:53 -377.782799 0.2483 BFGS: 209 13:23:53 -377.802790 0.2512 BFGS: 210 13:23:54 -377.822754 0.2515 BFGS: 211 13:23:54 -377.842660 0.2507 BFGS: 212 13:23:55 -377.862459 0.2491 BFGS: 213 13:23:55 -377.882122 0.2469 BFGS: 214 13:23:55 -377.901625 0.2442 BFGS: 215 13:23:56 -377.920945 0.2412 BFGS: 216 13:23:56 -377.940059 0.2378 BFGS: 217 13:23:57 -378.038054 0.2646 BFGS: 218 13:23:57 -378.056288 0.2613 BFGS: 219 13:23:58 -378.074219 0.2573 BFGS: 220 13:23:58 -378.091841 0.2529 BFGS: 221 13:23:58 -378.109156 0.2481 BFGS: 222 13:23:59 -378.126170 0.2431 BFGS: 223 13:23:59 -378.142884 0.2380 BFGS: 224 13:24:00 -378.159303 0.2327 BFGS: 225 13:24:00 -378.175427 0.2273 BFGS: 226 13:24:01 -378.191258 0.2219 BFGS: 227 13:24:01 -378.206794 0.2163 BFGS: 228 13:24:01 -378.222036 0.2107 BFGS: 229 13:24:02 -378.236981 0.2050 BFGS: 230 13:24:02 -378.251626 0.1993 BFGS: 231 13:24:03 -378.265969 0.1935 BFGS: 232 13:24:03 -378.280007 0.1878 BFGS: 233 13:24:04 -378.293736 0.1820 BFGS: 234 13:24:04 -378.307151 0.1762 BFGS: 235 13:24:05 -378.320249 0.1704 BFGS: 236 13:24:05 -378.333025 0.1646 BFGS: 237 13:24:06 -378.345474 0.1588 BFGS: 238 13:24:06 -378.357590 0.1530 BFGS: 239 13:24:07 -378.369370 0.1473 BFGS: 240 13:24:07 -378.380808 0.1415 BFGS: 241 13:24:07 -378.391899 0.1359 BFGS: 242 13:24:08 -378.402638 0.1302 BFGS: 243 13:24:08 -378.413018 0.1247 BFGS: 244 13:24:09 -378.423036 0.1191 BFGS: 245 13:24:09 -378.432685 0.1137 BFGS: 246 13:24:10 -378.441960 0.1083 BFGS: 247 13:24:10 -378.450856 0.1029 BFGS: 248 13:24:10 -378.459368 0.0977 BFGS: 249 13:24:11 -378.467489 0.0925 BFGS: 250 13:24:11 -378.475216 0.0874 BFGS: 251 13:24:12 -378.482543 0.0823 BFGS: 252 13:24:12 -378.489465 0.0774 BFGS: 253 13:24:13 -378.495977 0.0725 BFGS: 254 13:24:13 -378.502074 0.0677 BFGS: 255 13:24:14 -378.507753 0.0630 BFGS: 256 13:24:14 -378.513010 0.0584 BFGS: 257 13:24:14 -378.517840 0.0539 BFGS: 258 13:24:15 -378.522189 0.0495 BFGS: 259 13:24:15 -378.526049 0.0453 BFGS: 260 13:24:16 -378.529444 0.0425 BFGS: 261 13:24:16 -378.532395 0.0431 BFGS: 262 13:24:16 -378.534927 0.0443 BFGS: 263 13:24:17 -378.537065 0.0456 BFGS: 264 13:24:17 -378.536587 0.0466 BFGS: 265 13:24:18 -378.538036 0.0477 BFGS: 266 13:24:18 -378.539192 0.0487 BFGS: 267 13:24:18 -378.540097 0.0496 BFGS: 268 13:24:19 -378.540814 0.0503 BFGS: 269 13:24:19 -378.541936 0.0531 BFGS: 270 13:24:20 -378.542356 0.0561 BFGS: 271 13:24:20 -378.543281 0.0540 BFGS: 272 13:24:21 -378.544270 0.0548 BFGS: 273 13:24:21 -378.545627 0.0556 BFGS: 274 13:24:22 -378.547370 0.0567 BFGS: 275 13:24:22 -378.549489 0.0581 BFGS: 276 13:24:22 -378.551962 0.0596 BFGS: 277 13:24:23 -378.554757 0.0612 BFGS: 278 13:24:23 -378.557837 0.0628 BFGS: 279 13:24:23 -378.561162 0.0643 BFGS: 280 13:24:24 -378.564695 0.0656 BFGS: 281 13:24:25 -378.568397 0.0667 BFGS: 282 13:24:25 -378.572234 0.0675 BFGS: 283 13:24:26 -378.576174 0.0680 BFGS: 284 13:24:26 -378.580427 0.0811 BFGS: 285 13:24:26 -378.585890 0.0836 BFGS: 286 13:24:27 -378.590649 0.0841 BFGS: 287 13:24:27 -378.595162 0.0840 BFGS: 288 13:24:27 -378.599509 0.0877 BFGS: 289 13:24:28 -378.603711 0.0914 BFGS: 290 13:24:28 -378.607808 0.0940 BFGS: 291 13:24:29 -378.611768 0.0956 BFGS: 292 13:24:29 -378.615573 0.0963 BFGS: 293 13:24:29 -378.619202 0.0962 BFGS: 294 13:24:30 -378.622636 0.0951 BFGS: 295 13:24:30 -378.625858 0.0929 BFGS: 296 13:24:30 -378.628855 0.0897 BFGS: 297 13:24:31 -378.631619 0.0851 BFGS: 298 13:24:31 -378.634153 0.0789 BFGS: 299 13:24:32 -378.636496 0.0708 BFGS: 300 13:24:32 -378.638783 0.0618 BFGS: 301 13:24:32 -378.640327 0.0565 BFGS: 302 13:24:33 -378.642013 0.0497 BFGS: 303 13:24:33 -378.642476 0.0554 BFGS: 304 13:24:33 -378.643581 0.0612 BFGS: 305 13:24:34 -378.644462 0.0634 BFGS: 306 13:24:34 -378.645229 0.0682 BFGS: 307 13:24:35 -378.645900 0.0824 BFGS: 308 13:24:35 -378.646521 0.1046 BFGS: 309 13:24:35 -378.647097 0.1256 BFGS: 310 13:24:36 -378.647829 0.1569 BFGS: 311 13:24:36 -378.648391 0.1684 BFGS: 312 13:24:37 -378.649165 0.1855 BFGS: 313 13:24:37 -378.649283 0.1845 BFGS: 314 13:24:37 -378.649933 0.1747 BFGS: 315 13:24:38 -378.650283 0.1711 BFGS: 316 13:24:38 -378.652550 0.1642 BFGS: 317 13:24:39 -378.654487 0.1633 BFGS: 318 13:24:39 -378.657852 0.1648 BFGS: 319 13:24:39 -378.663661 0.1701 BFGS: 320 13:24:40 -378.668724 0.1556 BFGS: 321 13:24:40 -378.675384 0.1559 BFGS: 322 13:24:41 -378.681432 0.1533 BFGS: 323 13:24:41 -378.686728 0.1505 BFGS: 324 13:24:42 -378.691654 0.1466 BFGS: 325 13:24:42 -378.696291 0.1419 BFGS: 326 13:24:42 -378.700679 0.1366 BFGS: 327 13:24:43 -378.704835 0.1309 BFGS: 328 13:24:43 -378.708769 0.1250 BFGS: 329 13:24:43 -378.711202 0.1189 BFGS: 330 13:24:44 -378.714889 0.1090 BFGS: 331 13:24:44 -378.718091 0.1029 BFGS: 332 13:24:45 -378.721090 0.0965 BFGS: 333 13:24:45 -378.723869 0.0906 BFGS: 334 13:24:45 -378.726460 0.0849 BFGS: 335 13:24:46 -378.728874 0.0796 BFGS: 336 13:24:46 -378.731129 0.0746 BFGS: 337 13:24:46 -378.733237 0.0700 BFGS: 338 13:24:47 -378.735214 0.0658 BFGS: 339 13:24:47 -378.737075 0.0620 BFGS: 340 13:24:47 -378.738834 0.0627 BFGS: 341 13:24:48 -378.740507 0.0647 BFGS: 342 13:24:48 -378.742108 0.0669 BFGS: 343 13:24:48 -378.743646 0.0695 BFGS: 344 13:24:49 -378.805172 0.0722 BFGS: 345 13:24:49 -378.806345 0.0801 BFGS: 346 13:24:50 -378.810762 0.0760 BFGS: 347 13:24:50 -378.814214 0.0777 BFGS: 348 13:24:51 -378.818074 0.0808 BFGS: 349 13:24:51 -378.821985 0.0839 BFGS: 350 13:24:51 -378.826023 0.0868 BFGS: 351 13:24:52 -378.830177 0.0893 BFGS: 352 13:24:52 -378.834419 0.0919 BFGS: 353 13:24:52 -378.838722 0.0996 BFGS: 354 13:24:53 -378.843062 0.1069 BFGS: 355 13:24:53 -378.846056 0.1137 BFGS: 356 13:24:53 -378.849770 0.1243 BFGS: 357 13:24:54 -378.840572 0.1296 BFGS: 358 13:24:54 -378.847149 0.1332 BFGS: 359 13:24:55 -378.853892 0.1352 BFGS: 360 13:24:55 -378.859178 0.1396 BFGS: 361 13:24:55 -378.866215 0.1430 BFGS: 362 13:24:56 -378.872531 0.1446 BFGS: 363 13:24:56 -378.879887 0.1447 BFGS: 364 13:24:57 -378.887361 0.1431 BFGS: 365 13:24:57 -378.894909 0.1399 BFGS: 366 13:24:57 -378.899174 0.1330 BFGS: 367 13:24:58 -378.906450 0.1228 BFGS: 368 13:24:58 -378.913732 0.1067 BFGS: 369 13:24:58 -378.919470 0.0885 BFGS: 370 13:24:59 -378.922319 0.1090 BFGS: 371 13:24:59 -378.924884 0.1122 BFGS: 372 13:24:59 -378.927337 0.0993 BFGS: 373 13:25:00 -378.928728 0.0919 BFGS: 374 13:25:00 -378.929405 0.0966 BFGS: 375 13:25:00 -378.929710 0.1154 BFGS: 376 13:25:00 -378.929846 0.1270 BFGS: 377 13:25:01 -378.929873 0.1357 BFGS: 378 13:25:01 -378.929830 0.1388 BFGS: 379 13:25:02 -378.929709 0.1385 BFGS: 380 13:25:02 -378.929628 0.1363 BFGS: 381 13:25:02 -378.929563 0.1342 BFGS: 382 13:25:03 -378.929545 0.1334 BFGS: 383 13:25:03 -378.929528 0.1330 BFGS: 384 13:25:03 -378.929531 0.1330 BFGS: 385 13:25:04 -378.929550 0.1333 BFGS: 386 13:25:04 -378.929558 0.1334 BFGS: 387 13:25:04 -378.929584 0.1334 BFGS: 388 13:25:04 -378.929615 0.1331 BFGS: 389 13:25:05 -378.929684 0.1321 BFGS: 390 13:25:05 -378.929815 0.1301 BFGS: 391 13:25:05 -378.930123 0.1260 BFGS: 392 13:25:06 -378.930841 0.1183 BFGS: 393 13:25:06 -378.932615 0.1088 BFGS: 394 13:25:06 -378.936913 0.1280 BFGS: 395 13:25:07 -378.947836 0.1697 BFGS: 396 13:25:07 -378.963833 0.1913 BFGS: 397 13:25:07 -378.977926 0.1893 BFGS: 398 13:25:08 -378.992089 0.1733 BFGS: 399 13:25:08 -379.004419 0.1499 BFGS: 400 13:25:08 -379.014300 0.1258 BFGS: 401 13:25:09 -379.022258 0.1050 BFGS: 402 13:25:09 -379.029480 0.1312 BFGS: 403 13:25:10 -379.037656 0.1736 BFGS: 404 13:25:10 -379.067463 0.3453 BFGS: 405 13:25:10 -379.109839 0.5230 BFGS: 406 13:25:11 -379.173033 0.7623 BFGS: 407 13:25:11 -379.270254 0.9396 BFGS: 408 13:25:11 -379.411299 1.0298 BFGS: 409 13:25:12 -379.577882 1.0276 BFGS: 410 13:25:12 -379.756445 0.8533 BFGS: 411 13:25:12 -379.898984 0.7080 BFGS: 412 13:25:13 -379.966677 0.5243 BFGS: 413 13:25:13 -379.998847 0.4010 BFGS: 414 13:25:14 -380.029356 0.3542 BFGS: 415 13:25:14 -380.043119 0.3427 BFGS: 416 13:25:14 -380.054312 0.3518 BFGS: 417 13:25:14 -380.059314 0.3744 BFGS: 418 13:25:15 -380.060788 0.3828 BFGS: 419 13:25:15 -380.063064 0.4001 BFGS: 420 13:25:15 -380.064090 0.4035 BFGS: 421 13:25:15 -380.068041 0.4059 BFGS: 422 13:25:16 -380.072096 0.4014 BFGS: 423 13:25:16 -380.078333 0.3906 BFGS: 424 13:25:16 -380.086514 0.3791 BFGS: 425 13:25:17 -380.098719 0.3666 BFGS: 426 13:25:17 -380.117436 0.3528 BFGS: 427 13:25:17 -380.146789 0.3370 BFGS: 428 13:25:18 -380.182314 0.3228 BFGS: 429 13:25:18 -380.222744 0.3107 BFGS: 430 13:25:19 -380.266837 0.3007 BFGS: 431 13:25:19 -380.313562 0.2927 BFGS: 432 13:25:19 -380.362208 0.2865 BFGS: 433 13:25:19 -380.412322 0.2819 BFGS: 434 13:25:20 -380.463624 0.2954 BFGS: 435 13:25:20 -380.515939 0.3173 BFGS: 436 13:25:21 -380.569162 0.3377 BFGS: 437 13:25:21 -380.625586 0.3566 BFGS: 438 13:25:22 -380.680157 0.3742 BFGS: 439 13:25:22 -380.736826 0.3910 BFGS: 440 13:25:22 -380.784942 0.4031 BFGS: 441 13:25:23 -380.839922 0.4168 BFGS: 442 13:25:23 -380.895810 0.4300 BFGS: 443 13:25:24 -380.950288 0.4416 BFGS: 444 13:25:24 -381.004989 0.4525 BFGS: 445 13:25:24 -381.058706 0.4623 BFGS: 446 13:25:25 -381.060745 0.4706 BFGS: 447 13:25:25 -381.101116 0.4664 BFGS: 448 13:25:26 -381.135205 0.4605 BFGS: 449 13:25:26 -381.166342 0.4531 BFGS: 450 13:25:27 -381.195663 0.4449 BFGS: 451 13:25:27 -381.223614 0.4363 BFGS: 452 13:25:27 -381.250450 0.4276 BFGS: 453 13:25:28 -381.273324 0.4181 BFGS: 454 13:25:28 -381.297941 0.4107 BFGS: 455 13:25:29 -381.322806 0.4027 BFGS: 456 13:25:29 -381.346499 0.3948 BFGS: 457 13:25:29 -381.369646 0.3868 BFGS: 458 13:25:30 -381.392299 0.3788 BFGS: 459 13:25:30 -381.414518 0.3709 BFGS: 460 13:25:31 -381.436351 0.3630 BFGS: 461 13:25:31 -381.457834 0.3553 BFGS: 462 13:25:31 -381.478997 0.3475 BFGS: 463 13:25:32 -381.499864 0.3399 BFGS: 464 13:25:32 -381.520458 0.3324 BFGS: 465 13:25:32 -381.540798 0.3249 BFGS: 466 13:25:32 -381.560899 0.3175 BFGS: 467 13:25:33 -381.580778 0.3101 BFGS: 468 13:25:33 -381.600449 0.3029 BFGS: 469 13:25:33 -381.619904 0.2957 BFGS: 470 13:25:34 -381.639145 0.2885 BFGS: 471 13:25:34 -381.658212 0.2813 BFGS: 472 13:25:35 -381.677120 0.2743 BFGS: 473 13:25:35 -381.695878 0.2672 BFGS: 474 13:25:35 -381.714494 0.2651 BFGS: 475 13:25:35 -381.732977 0.2646 BFGS: 476 13:25:36 -381.751335 0.2640 BFGS: 477 13:25:36 -381.769579 0.2634 BFGS: 478 13:25:36 -381.787716 0.2626 BFGS: 479 13:25:37 -381.805755 0.2618 BFGS: 480 13:25:37 -381.825988 0.2612 BFGS: 481 13:25:37 -381.844179 0.2608 BFGS: 482 13:25:38 -381.862534 0.2598 BFGS: 483 13:25:38 -381.880612 0.2586 BFGS: 484 13:25:39 -381.898499 0.2573 BFGS: 485 13:25:39 -381.916238 0.2559 BFGS: 486 13:25:39 -381.933880 0.2545 BFGS: 487 13:25:40 -381.951476 0.2530 BFGS: 488 13:25:40 -381.968270 0.2514 BFGS: 489 13:25:40 -381.985373 0.2496 BFGS: 490 13:25:41 -382.002596 0.2477 BFGS: 491 13:25:41 -382.019933 0.2456 BFGS: 492 13:25:41 -382.037351 0.2435 BFGS: 493 13:25:42 -382.054849 0.2443 BFGS: 494 13:25:42 -382.072424 0.2464 BFGS: 495 13:25:42 -382.090083 0.2482 BFGS: 496 13:25:43 -382.107832 0.2499 BFGS: 497 13:25:43 -382.125684 0.2515 BFGS: 498 13:25:44 -382.143653 0.2528 BFGS: 499 13:25:44 -382.155428 0.2531 BFGS: 500 13:25:44 -382.172617 0.2525 BFGS: 501 13:25:45 -382.198019 0.2506 BFGS: 502 13:25:45 -382.221518 0.2508 BFGS: 503 13:25:45 -382.244893 0.2505 BFGS: 504 13:25:46 -382.268061 0.2503 BFGS: 505 13:25:46 -382.292901 0.2492 BFGS: 506 13:25:47 -382.318418 0.2462 BFGS: 507 13:25:47 -382.344227 0.2424 BFGS: 508 13:25:47 -382.370786 0.2372 BFGS: 509 13:25:48 -382.396054 0.2309 BFGS: 510 13:25:48 -382.417166 0.2232 BFGS: 511 13:25:48 -382.439154 0.2136 BFGS: 512 13:25:49 -382.458932 0.2039 BFGS: 513 13:25:49 -382.476895 0.1933 BFGS: 514 13:25:50 -382.493019 0.1819 BFGS: 515 13:25:50 -382.507409 0.1698 BFGS: 516 13:25:51 -382.519390 0.1583 BFGS: 517 13:25:51 -382.530705 0.1459 BFGS: 518 13:25:51 -382.586593 0.1365 BFGS: 519 13:25:52 -382.596100 0.1292 BFGS: 520 13:25:52 -382.604894 0.1291 BFGS: 521 13:25:52 -382.612689 0.1362 BFGS: 522 13:25:53 -382.619001 0.1405 BFGS: 523 13:25:53 -382.624016 0.1435 BFGS: 524 13:25:54 -382.628692 0.1439 BFGS: 525 13:25:54 -382.633401 0.1439 BFGS: 526 13:25:54 -382.642151 0.1500 BFGS: 527 13:25:55 -382.655856 0.1801 BFGS: 528 13:25:55 -382.664986 0.1910 BFGS: 529 13:25:56 -382.676075 0.1948 BFGS: 530 13:25:56 -382.687334 0.1932 BFGS: 531 13:25:56 -382.698639 0.1894 BFGS: 532 13:25:57 -382.710009 0.1869 BFGS: 533 13:25:57 -382.715437 0.1909 BFGS: 534 13:25:57 -382.726608 0.1923 BFGS: 535 13:25:58 -382.737837 0.1943 BFGS: 536 13:25:58 -382.749110 0.1962 BFGS: 537 13:25:58 -382.760168 0.1981 BFGS: 538 13:25:59 -382.777273 0.1981 BFGS: 539 13:25:59 -382.777952 0.2026 BFGS: 540 13:25:59 -382.795054 0.2005 BFGS: 541 13:26:00 -382.805334 0.2022 BFGS: 542 13:26:00 -382.815528 0.2032 BFGS: 543 13:26:00 -382.825358 0.2041 BFGS: 544 13:26:01 -382.835075 0.2046 BFGS: 545 13:26:01 -382.844540 0.2046 BFGS: 546 13:26:02 -382.851334 0.2037 BFGS: 547 13:26:02 -382.860603 0.2129 BFGS: 548 13:26:02 -382.872262 0.2197 BFGS: 549 13:26:03 -382.881017 0.2275 BFGS: 550 13:26:03 -382.889470 0.2334 BFGS: 551 13:26:03 -382.897938 0.2403 BFGS: 552 13:26:04 -382.906149 0.2447 BFGS: 553 13:26:04 -382.913363 0.2485 BFGS: 554 13:26:05 -382.913166 0.2448 BFGS: 555 13:26:05 -382.919679 0.2520 BFGS: 556 13:26:05 -382.925813 0.2421 BFGS: 557 13:26:06 -382.931548 0.2360 BFGS: 558 13:26:06 -382.937309 0.2217 BFGS: 559 13:26:06 -382.943004 0.2088 BFGS: 560 13:26:06 -382.948851 0.2038 BFGS: 561 13:26:07 -382.954753 0.2026 BFGS: 562 13:26:07 -382.960914 0.2003 BFGS: 563 13:26:07 -382.967324 0.1945 BFGS: 564 13:26:08 -382.973126 0.1867 BFGS: 565 13:26:08 -382.984933 0.1747 BFGS: 566 13:26:08 -382.989514 0.1582 BFGS: 567 13:26:08 -382.991882 0.1487 BFGS: 568 13:26:09 -382.996020 0.1316 BFGS: 569 13:26:09 -382.998470 0.1414 BFGS: 570 13:26:09 -383.000186 0.1423 BFGS: 571 13:26:09 -382.995227 0.1378 BFGS: 572 13:26:10 -383.003516 0.1260 BFGS: 573 13:26:10 -383.004427 0.1211 BFGS: 574 13:26:10 -383.004787 0.1169 BFGS: 575 13:26:11 -383.004910 0.1144 BFGS: 576 13:26:11 -383.004872 0.1134 BFGS: 577 13:26:11 -383.004722 0.1130 BFGS: 578 13:26:12 -382.997907 0.1135 BFGS: 579 13:26:12 -383.003792 0.1107 BFGS: 580 13:26:12 -383.004515 0.1121 BFGS: 581 13:26:13 -383.004686 0.1122 BFGS: 582 13:26:13 -383.004756 0.1122 BFGS: 583 13:26:13 -382.998017 0.1131 BFGS: 584 13:26:14 -382.997987 0.1130 BFGS: 585 13:26:14 -382.997957 0.1145 BFGS: 586 13:26:14 -382.997790 0.1259 BFGS: 587 13:26:15 -382.997847 0.1308 BFGS: 588 13:26:15 -382.998572 0.1422 BFGS: 589 13:26:15 -383.000830 0.1557 BFGS: 590 13:26:15 -383.007990 0.1753 BFGS: 591 13:26:16 -383.025096 0.1919 BFGS: 592 13:26:16 -383.051967 0.1875 BFGS: 593 13:26:16 -383.071505 0.1737 BFGS: 594 13:26:16 -383.088437 0.1571 BFGS: 595 13:26:17 -383.103833 0.1404 BFGS: 596 13:26:17 -383.118710 0.1262 BFGS: 597 13:26:17 -383.134367 0.1141 BFGS: 598 13:26:18 -383.195183 0.1877 BFGS: 599 13:26:18 -383.425214 0.4183 BFGS: 600 13:26:18 -383.838636 0.6832 BFGS: 601 13:26:18 -384.571168 0.9422 BFGS: 602 13:26:19 -385.417188 1.0868 BFGS: 603 13:26:19 -385.992847 1.1078 BFGS: 604 13:26:20 -386.575651 1.1148 BFGS: 605 13:26:20 -386.971590 1.1087 BFGS: 606 13:26:20 -387.372534 1.0898 BFGS: 607 13:26:21 -387.722177 1.0624 BFGS: 608 13:26:21 -388.066831 1.0272 BFGS: 609 13:26:21 -388.388173 0.9855 BFGS: 610 13:26:22 -388.714720 0.9393 BFGS: 611 13:26:22 -388.985987 0.9524 BFGS: 612 13:26:23 -389.256068 1.0047 BFGS: 613 13:26:23 -389.803163 1.0226 BFGS: 614 13:26:23 -390.154150 1.0294 BFGS: 615 13:26:24 -390.498279 1.0877 BFGS: 616 13:26:24 -390.655118 1.0977 BFGS: 617 13:26:25 -390.883325 1.1297 BFGS: 618 13:26:25 -391.113576 1.1481 BFGS: 619 13:26:26 -391.323161 1.1596 BFGS: 620 13:26:26 -391.527787 1.1654 BFGS: 621 13:26:26 -391.727190 1.1653 BFGS: 622 13:26:27 -391.923709 1.1607 BFGS: 623 13:26:27 -392.117780 1.1510 BFGS: 624 13:26:28 -392.309362 1.1369 BFGS: 625 13:26:28 -392.497541 1.1183 BFGS: 626 13:26:28 -392.681116 1.0954 BFGS: 627 13:26:29 -392.858406 1.0690 BFGS: 628 13:26:29 -393.030729 1.0385 BFGS: 629 13:26:29 -393.195515 1.0052 BFGS: 630 13:26:30 -393.352626 0.9693 BFGS: 631 13:26:30 -393.500735 0.9312 BFGS: 632 13:26:30 -393.639696 0.8913 BFGS: 633 13:26:31 -393.769394 0.8500 BFGS: 634 13:26:31 -393.890068 0.8077 BFGS: 635 13:26:31 -394.002034 0.7647 BFGS: 636 13:26:32 -394.105725 0.7212 BFGS: 637 13:26:32 -394.201602 0.6777 BFGS: 638 13:26:33 -394.290159 0.6344 BFGS: 639 13:26:33 -394.371896 0.5916 BFGS: 640 13:26:33 -394.447319 0.5496 BFGS: 641 13:26:34 -394.517144 0.5085 BFGS: 642 13:26:34 -394.581475 0.4797 BFGS: 643 13:26:34 -394.641006 0.4566 BFGS: 644 13:26:35 -394.697642 0.4347 BFGS: 645 13:26:35 -394.749347 0.4147 BFGS: 646 13:26:35 -394.797432 0.3960 BFGS: 647 13:26:36 -394.842490 0.3788 BFGS: 648 13:26:36 -394.885111 0.3628 BFGS: 649 13:26:36 -394.925566 0.3481 BFGS: 650 13:26:37 -394.964185 0.3349 BFGS: 651 13:26:37 -395.001202 0.3227 BFGS: 652 13:26:37 -395.036825 0.3109 BFGS: 653 13:26:38 -395.071211 0.2996 BFGS: 654 13:26:38 -395.104484 0.2886 BFGS: 655 13:26:38 -395.136734 0.2779 BFGS: 656 13:26:39 -395.168024 0.2675 BFGS: 657 13:26:39 -395.198392 0.2579 BFGS: 658 13:26:39 -395.227856 0.2485 BFGS: 659 13:26:40 -395.256420 0.2392 BFGS: 660 13:26:40 -395.284080 0.2300 BFGS: 661 13:26:40 -395.310797 0.2209 BFGS: 662 13:26:40 -395.336568 0.2117 BFGS: 663 13:26:41 -395.361345 0.2024 BFGS: 664 13:26:41 -395.385075 0.1929 BFGS: 665 13:26:41 -395.410832 0.1973 BFGS: 666 13:26:42 -395.435267 0.1925 BFGS: 667 13:26:42 -395.465313 0.1714 BFGS: 668 13:26:42 -395.489577 0.1607 BFGS: 669 13:26:42 -395.511510 0.1496 BFGS: 670 13:26:43 -395.531273 0.1400 BFGS: 671 13:26:43 -395.549250 0.1304 BFGS: 672 13:26:43 -395.565494 0.1210 BFGS: 673 13:26:43 -395.580095 0.1115 BFGS: 674 13:26:44 -395.593097 0.1020 BFGS: 675 13:26:44 -395.604545 0.0923 BFGS: 676 13:26:44 -395.614473 0.0824 BFGS: 677 13:26:45 -395.622912 0.0724 BFGS: 678 13:26:45 -395.629892 0.0622 BFGS: 679 13:26:45 -395.635439 0.0518 BFGS: 680 13:26:45 -395.639581 0.0412 BFGS: 681 13:26:46 -395.642347 0.0301 BFGS: 682 13:26:46 -395.643783 0.0238 BFGS: 683 13:26:46 -395.644125 0.0202 BFGS: 684 13:26:47 -395.644332 0.0162 BFGS: 685 13:26:47 -395.644813 0.0075 BFGS: 686 13:26:47 -395.645050 0.0066 BFGS: 687 13:26:48 -395.645182 0.0070 BFGS: 688 13:26:48 -395.645260 0.0066 BFGS: 689 13:26:49 -395.645357 0.0060 BFGS: 690 13:26:49 -395.645413 0.0076 BFGS: 691 13:26:49 -395.645424 0.0089 BFGS: 692 13:26:49 -395.645421 0.0094 BFGS: 693 13:26:50 -395.645417 0.0097 BFGS: 694 13:26:50 -395.645418 0.0100 BFGS: 695 13:26:50 -395.645421 0.0102 BFGS: 696 13:26:51 -395.645422 0.0101 BFGS: 697 13:26:51 -395.645417 0.0099 BFGS: 698 13:26:51 -395.645412 0.0097 BFGS: 699 13:26:52 -395.645410 0.0095 BFGS: 700 13:26:52 -395.645407 0.0092 BFGS: 701 13:26:52 -395.645405 0.0089 BFGS: 702 13:26:52 -395.645404 0.0084 BFGS: 703 13:26:53 -395.645402 0.0080 BFGS: 704 13:26:53 -395.645400 0.0077 BFGS: 705 13:26:53 -395.645400 0.0078 BFGS: 706 13:26:54 -395.645400 0.0081 BFGS: 707 13:26:54 -395.645401 0.0082 BFGS: 708 13:26:54 -395.645403 0.0084 BFGS: 709 13:26:55 -395.645405 0.0084 BFGS: 710 13:26:55 -395.645406 0.0085 BFGS: 711 13:26:55 -395.645407 0.0085 BFGS: 712 13:26:56 -395.645409 0.0086 BFGS: 713 13:26:56 -395.645409 0.0086 BFGS: 714 13:26:56 -395.645410 0.0086 BFGS: 715 13:26:57 -395.645411 0.0086 BFGS: 716 13:26:57 -395.645413 0.0087 BFGS: 717 13:26:57 -395.645415 0.0088 BFGS: 718 13:26:58 -395.645418 0.0089 BFGS: 719 13:26:58 -395.645424 0.0091 BFGS: 720 13:26:58 -395.645434 0.0094 BFGS: 721 13:26:59 -395.645452 0.0099 BFGS: 722 13:26:59 -395.645487 0.0106 BFGS: 723 13:26:59 -395.645554 0.0116 BFGS: 724 13:26:59 -395.645689 0.0128 BFGS: 725 13:27:00 -395.645940 0.0154 BFGS: 726 13:27:00 -395.646311 0.0161 BFGS: 727 13:27:00 -395.646624 0.0111 BFGS: 728 13:27:01 -395.646698 0.0037 BFGS: 729 13:27:01 -395.646675 0.0004 BFGS: 730 13:27:02 -395.646668 0.0000 BFGS: 731 13:27:02 -395.646668 0.0000 BFGS: 732 13:27:02 -395.646668 0.0000 BFGS: 733 13:27:03 -395.646668 0.0000 BFGS: 734 13:27:03 -395.646668 0.0000 BFGS: 735 13:27:03 -395.646668 0.0000 BFGS: 736 13:27:03 -395.646668 0.0000 BFGS: 737 13:27:04 -395.646668 0.0000 Minimization converged after 737 steps. Maximum force component: 7.224701959483814e-09 eV/Angstrom Maximum stress component: 3.0898014371332343e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', '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 = [[0. 0. 0.13565897] [0.66666667 0.33333333 0.4689923 ] [0.33333333 0.66666667 0.80232563] [0. 1. 0.86434103] [0.66666667 0.33333333 0.19767437] [0.33333333 0.66666667 0.5310077 ] [0.99227966 0.34681101 0.38954904] [0.65318899 0.64546865 0.38954904] [0.35453135 0.00772034 0.38954904] [0.65894633 0.68014434 0.72288237] [0.31985566 0.97880199 0.72288237] [0.02119801 0.34105367 0.72288237] [0.325613 0.01347768 0.0562157 ] [0.98652232 0.31213532 0.0562157 ] [0.68786468 0.674387 0.0562157 ] [0.00772034 0.65318899 0.61045096] [0.34681101 0.35453135 0.61045096] [0.64546865 0.99227966 0.61045096] [0.674387 0.98652232 0.9437843 ] [0.01347768 0.68786468 0.9437843 ] [0.31213532 0.325613 0.9437843 ] [0.34105367 0.31985566 0.27711763] [0.68014434 0.02119801 0.27711763] [0.97880199 0.65894633 0.27711763] [0.95855764 0.78351545 0.36209311] [0.21648455 0.17504219 0.36209311] [0.82495781 0.04144236 0.36209311] [0.62522431 0.11684878 0.69542644] [0.88315122 0.50837553 0.69542644] [0.49162447 0.37477569 0.69542644] [0.29189098 0.45018212 0.02875978] [0.54981788 0.84170886 0.02875978] [0.15829114 0.70810902 0.02875978] [0.04144236 0.21648455 0.63790689] [0.78351545 0.82495781 0.63790689] [0.17504219 0.95855764 0.63790689] [0.70810902 0.54981788 0.97124022] [0.45018212 0.15829114 0.97124022] [0.84170886 0.29189098 0.97124022] [0.37477569 0.88315122 0.30457356] [0.11684878 0.49162447 0.30457356] [0.50837553 0.62522431 0.30457356] [0.87290084 0.61575751 0.51713757] [0.38424249 0.25714333 0.51713757] [0.74285667 0.12709916 0.51713757] [0.5395675 0.94909084 0.85047091] [0.05090916 0.59047666 0.85047091] [0.40952334 0.4604325 0.85047091] [0.20623417 0.28242417 0.18380424] [0.71757583 0.92380999 0.18380424] [0.07619001 0.79376583 0.18380424] [0.12709916 0.38424249 0.48286243] [0.61575751 0.74285667 0.48286243] [0.25714333 0.87290084 0.48286243] [0.79376583 0.71757583 0.81619576] [0.28242417 0.07619001 0.81619576] [0.92380999 0.20623417 0.81619576] [0.4604325 0.05090916 0.14952909] [0.94909084 0.40952334 0.14952909] [0.59047666 0.5395675 0.14952909] [0. 1. 0.32940589] [0.66666667 0.33333333 0.66273922] [0.33333333 0.66666667 0.99607255] [0. 0. 0.67059411] [0.66666667 0.33333333 0.00392745] [0.33333333 0.66666667 0.33726078] [0.0408126 0.72362856 0.44493436] [0.27637144 0.31718404 0.44493436] [0.68281596 0.9591874 0.44493436] [0.70747927 0.0569619 0.77826769] [0.9430381 0.65051737 0.77826769] [0.34948263 0.29252073 0.77826769] [0.37414593 0.39029523 0.11160102] [0.60970477 0.9838507 0.11160102] [0.0161493 0.62585407 0.11160102] [0.9591874 0.27637144 0.55506564] [0.72362856 0.68281596 0.55506564] [0.31718404 0.0408126 0.55506564] [0.62585407 0.60970477 0.88839898] [0.39029523 0.0161493 0.88839898] [0.9838507 0.37414593 0.88839898] [0.29252073 0.9430381 0.22173231] [0.0569619 0.34948263 0.22173231] [0.65051737 0.70747927 0.22173231]] cellpar = Cell([[7.947284504741631, 0.06420831894979462, 9.94230647108669e-17], [-4.0292482877156415, 6.850446112733738, 6.616277894210677e-16], [-3.7430808352493543e-16, 3.178440676400702e-15, 15.805399334009866]]) forces = [[-9.49934286e-28 8.06461497e-27 4.01043350e-11] [-9.50282580e-28 8.06461215e-27 4.01043350e-11] [-9.50044651e-28 8.06480261e-27 4.01043350e-11] [ 9.49934286e-28 -8.06461497e-27 -4.01043350e-11] [ 9.50282580e-28 -8.06461215e-27 -4.01043350e-11] [ 9.50130506e-28 -8.06465109e-27 -4.01043350e-11] [-4.29304580e-11 1.14383725e-10 2.16233600e-10] [-7.75939827e-11 -9.43707298e-11 2.16233600e-10] [ 1.20524441e-10 -2.00129953e-11 2.16233600e-10] [-4.29304580e-11 1.14383725e-10 2.16233600e-10] [-7.75939827e-11 -9.43707298e-11 2.16233600e-10] [ 1.20524441e-10 -2.00129953e-11 2.16233600e-10] [-4.29304580e-11 1.14383725e-10 2.16233600e-10] [-7.75939827e-11 -9.43707298e-11 2.16233600e-10] [ 1.20524441e-10 -2.00129953e-11 2.16233600e-10] [ 4.29304580e-11 -1.14383725e-10 -2.16233600e-10] [ 7.75939827e-11 9.43707298e-11 -2.16233600e-10] [-1.20524441e-10 2.00129953e-11 -2.16233600e-10] [ 4.29304580e-11 -1.14383725e-10 -2.16233600e-10] [ 7.75939827e-11 9.43707298e-11 -2.16233600e-10] [-1.20524441e-10 2.00129953e-11 -2.16233600e-10] [ 4.29304580e-11 -1.14383725e-10 -2.16233600e-10] [ 7.75939827e-11 9.43707298e-11 -2.16233600e-10] [-1.20524441e-10 2.00129953e-11 -2.16233600e-10] [ 6.30107227e-10 3.34863818e-09 2.53779820e-09] [-3.21505935e-09 -1.12863022e-09 2.53779820e-09] [ 2.58495212e-09 -2.22000796e-09 2.53779820e-09] [ 6.30107227e-10 3.34863818e-09 2.53779820e-09] [-3.21505935e-09 -1.12863022e-09 2.53779820e-09] [ 2.58495212e-09 -2.22000796e-09 2.53779820e-09] [ 6.30107227e-10 3.34863818e-09 2.53779820e-09] [-3.21505935e-09 -1.12863022e-09 2.53779820e-09] [ 2.58495212e-09 -2.22000796e-09 2.53779820e-09] [-6.30107227e-10 -3.34863818e-09 -2.53779820e-09] [ 3.21505935e-09 1.12863022e-09 -2.53779820e-09] [-2.58495212e-09 2.22000796e-09 -2.53779820e-09] [-6.30107227e-10 -3.34863818e-09 -2.53779820e-09] [ 3.21505935e-09 1.12863022e-09 -2.53779820e-09] [-2.58495212e-09 2.22000796e-09 -2.53779820e-09] [-6.30107227e-10 -3.34863818e-09 -2.53779820e-09] [ 3.21505935e-09 1.12863022e-09 -2.53779820e-09] [-2.58495212e-09 2.22000796e-09 -2.53779820e-09] [-6.06604172e-09 3.94271147e-09 1.62162429e-09] [-3.81467431e-10 -7.22470196e-09 1.62162429e-09] [ 6.44750915e-09 3.28199049e-09 1.62162429e-09] [-6.06604172e-09 3.94271147e-09 1.62162429e-09] [-3.81467431e-10 -7.22470196e-09 1.62162429e-09] [ 6.44750915e-09 3.28199049e-09 1.62162429e-09] [-6.06604172e-09 3.94271147e-09 1.62162429e-09] [-3.81467431e-10 -7.22470196e-09 1.62162429e-09] [ 6.44750915e-09 3.28199049e-09 1.62162429e-09] [ 6.06604172e-09 -3.94271147e-09 -1.62162429e-09] [ 3.81467431e-10 7.22470196e-09 -1.62162429e-09] [-6.44750915e-09 -3.28199049e-09 -1.62162429e-09] [ 6.06604172e-09 -3.94271147e-09 -1.62162429e-09] [ 3.81467431e-10 7.22470196e-09 -1.62162429e-09] [-6.44750915e-09 -3.28199049e-09 -1.62162429e-09] [ 6.06604172e-09 -3.94271147e-09 -1.62162429e-09] [ 3.81467431e-10 7.22470196e-09 -1.62162429e-09] [-6.44750915e-09 -3.28199049e-09 -1.62162429e-09] [-1.29237667e-25 1.09738062e-24 5.45696952e-09] [-1.29241866e-25 1.09738300e-24 5.45696952e-09] [-1.29239041e-25 1.09737820e-24 5.45696952e-09] [ 1.29241866e-25 -1.09738300e-24 -5.45696952e-09] [ 1.29239041e-25 -1.09737820e-24 -5.45696952e-09] [ 1.29242573e-25 -1.09738420e-24 -5.45696952e-09] [ 2.17213562e-09 4.40234172e-09 -1.59630518e-09] [-4.89860757e-09 -3.20046232e-10 -1.59630518e-09] [ 2.72647195e-09 -4.08229548e-09 -1.59630518e-09] [ 2.17213562e-09 4.40234172e-09 -1.59630518e-09] [-4.89860757e-09 -3.20046232e-10 -1.59630518e-09] [ 2.72647195e-09 -4.08229548e-09 -1.59630518e-09] [ 2.17213562e-09 4.40234172e-09 -1.59630518e-09] [-4.89860757e-09 -3.20046232e-10 -1.59630518e-09] [ 2.72647195e-09 -4.08229548e-09 -1.59630518e-09] [-2.17213562e-09 -4.40234172e-09 1.59630518e-09] [ 4.89860757e-09 3.20046232e-10 1.59630518e-09] [-2.72647195e-09 4.08229548e-09 1.59630518e-09] [-2.17213562e-09 -4.40234172e-09 1.59630518e-09] [ 4.89860757e-09 3.20046232e-10 1.59630518e-09] [-2.72647195e-09 4.08229548e-09 1.59630518e-09] [-2.17213562e-09 -4.40234172e-09 1.59630518e-09] [ 4.89860757e-09 3.20046232e-10 1.59630518e-09] [-2.72647195e-09 4.08229548e-09 1.59630518e-09]] stress = [3.08980144e-10 3.08980144e-10 2.67916711e-10 7.14326402e-25 2.78600978e-25 3.96114473e-25] energy per atom = -4.643304193192157 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0