element(s): ['Al', 'Au'] AFLOW prototype label: A3B8_hR44_167_bce_2c2f Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'x5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8105146', '5.4347116', '0.15613556', '0.21753425', '0.93687697', '0.56692249', '0.64901599', '0.0043751172', '0.29495592', '0.61541438', '0.35227113', '0.87563146'] model name: Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.65613556] [0.31692249 0. 0.25 ] [0. 0. 0.71753425] [0. 0. 0.43687697] [0.66623365 0.97840723 0.48278234] [0.66764206 0.59550119 0.44777232]] spacegroup = 167 cell = [[7.8105, 0, 0], [-3.90525, 6.7640914162584, 0], [0, 0, 42.4479]] ========================================= Step Time Energy fmax BFGS: 0 16:06:34 -520.286313 0.1903 BFGS: 1 16:06:35 -520.320285 0.1859 BFGS: 2 16:06:35 -520.588177 0.1979 BFGS: 3 16:06:36 -520.611352 0.1999 BFGS: 4 16:06:38 -520.743877 0.2011 BFGS: 5 16:06:39 -520.773018 0.1968 BFGS: 6 16:06:40 -520.786764 0.1960 BFGS: 7 16:06:42 -520.811661 0.1991 BFGS: 8 16:06:43 -520.823169 0.2001 BFGS: 9 16:06:45 -520.828531 0.2014 BFGS: 10 16:06:46 -520.833164 0.2038 BFGS: 11 16:06:47 -520.839609 0.2052 BFGS: 12 16:06:48 -520.846229 0.2043 BFGS: 13 16:06:51 -520.850912 0.2012 BFGS: 14 16:06:53 -520.853543 0.1973 BFGS: 15 16:06:54 -520.857121 0.1920 BFGS: 16 16:06:55 -520.864442 0.1858 BFGS: 17 16:06:57 -520.871676 0.1803 BFGS: 18 16:06:58 -520.879236 0.1773 BFGS: 19 16:06:59 -520.886988 0.1731 BFGS: 20 16:07:00 -520.894801 0.1667 BFGS: 21 16:07:01 -520.902743 0.1630 BFGS: 22 16:07:03 -520.910543 0.1619 BFGS: 23 16:07:04 -520.917994 0.1604 BFGS: 24 16:07:05 -520.925211 0.1577 BFGS: 25 16:07:06 -520.932222 0.1524 BFGS: 26 16:07:07 -520.939018 0.1459 BFGS: 27 16:07:08 -520.945542 0.1405 BFGS: 28 16:07:10 -520.951736 0.1361 BFGS: 29 16:07:11 -520.957736 0.1322 BFGS: 30 16:07:12 -520.963536 0.1281 BFGS: 31 16:07:13 -520.969054 0.1233 BFGS: 32 16:07:14 -520.974292 0.1197 BFGS: 33 16:07:15 -520.979314 0.1180 BFGS: 34 16:07:16 -520.984215 0.1171 BFGS: 35 16:07:17 -520.988947 0.1133 BFGS: 36 16:07:18 -520.993552 0.1150 BFGS: 37 16:07:19 -520.998064 0.1204 BFGS: 38 16:07:20 -521.002428 0.1245 BFGS: 39 16:07:20 -521.006668 0.1281 BFGS: 40 16:07:21 -521.010831 0.1316 BFGS: 41 16:07:21 -521.014943 0.1345 BFGS: 42 16:07:21 -521.018957 0.1366 BFGS: 43 16:07:22 -521.022883 0.1382 BFGS: 44 16:07:23 -521.026761 0.1398 BFGS: 45 16:07:24 -521.030602 0.1439 BFGS: 46 16:07:26 -521.034495 0.1506 BFGS: 47 16:07:27 -521.038533 0.1572 BFGS: 48 16:07:27 -521.042694 0.1611 BFGS: 49 16:07:28 -521.046814 0.1632 BFGS: 50 16:07:29 -521.050844 0.1656 BFGS: 51 16:07:30 -521.054841 0.1693 BFGS: 52 16:07:31 -521.058917 0.1736 BFGS: 53 16:07:31 -521.063123 0.1768 BFGS: 54 16:07:32 -521.067382 0.1784 BFGS: 55 16:07:32 -521.071599 0.1785 BFGS: 56 16:07:33 -521.075679 0.1798 BFGS: 57 16:07:34 -521.079698 0.1831 BFGS: 58 16:07:35 -521.083795 0.1875 BFGS: 59 16:07:36 -521.088093 0.1912 BFGS: 60 16:07:36 -521.092524 0.1938 BFGS: 61 16:07:37 -521.097005 0.1954 BFGS: 62 16:07:38 -521.101450 0.1969 BFGS: 63 16:07:38 -521.105859 0.1983 BFGS: 64 16:07:39 -521.110237 0.1997 BFGS: 65 16:07:40 -521.114582 0.2011 BFGS: 66 16:07:41 -521.118931 0.2024 BFGS: 67 16:07:42 -521.123284 0.2035 BFGS: 68 16:07:43 -521.127648 0.2045 BFGS: 69 16:07:44 -521.132009 0.2063 BFGS: 70 16:07:44 -521.136427 0.2092 BFGS: 71 16:07:45 -521.140992 0.2127 BFGS: 72 16:07:46 -521.145754 0.2163 BFGS: 73 16:07:47 -521.150717 0.2190 BFGS: 74 16:07:48 -521.155767 0.2209 BFGS: 75 16:07:49 -521.160833 0.2221 BFGS: 76 16:07:50 -521.165850 0.2231 BFGS: 77 16:07:52 -521.170809 0.2242 BFGS: 78 16:07:53 -521.175740 0.2254 BFGS: 79 16:07:53 -521.180654 0.2265 BFGS: 80 16:07:54 -521.185566 0.2277 BFGS: 81 16:07:55 -521.190482 0.2288 BFGS: 82 16:07:55 -521.195400 0.2302 BFGS: 83 16:07:56 -521.200350 0.2314 BFGS: 84 16:07:57 -521.205325 0.2326 BFGS: 85 16:07:57 -521.210316 0.2337 BFGS: 86 16:07:59 -521.215321 0.2345 BFGS: 87 16:08:00 -521.220320 0.2349 BFGS: 88 16:08:02 -521.225267 0.2348 BFGS: 89 16:08:03 -521.230119 0.2345 BFGS: 90 16:08:05 -521.234870 0.2343 BFGS: 91 16:08:07 -521.239539 0.2341 BFGS: 92 16:08:08 -521.244128 0.2345 BFGS: 93 16:08:09 -521.248691 0.2354 BFGS: 94 16:08:10 -521.253296 0.2368 BFGS: 95 16:08:11 -521.258012 0.2386 BFGS: 96 16:08:12 -521.262905 0.2404 BFGS: 97 16:08:13 -521.267979 0.2420 BFGS: 98 16:08:13 -521.273201 0.2432 BFGS: 99 16:08:14 -521.278527 0.2440 BFGS: 100 16:08:14 -521.283903 0.2445 BFGS: 101 16:08:15 -521.289274 0.2448 BFGS: 102 16:08:17 -521.294630 0.2449 BFGS: 103 16:08:19 -521.299965 0.2450 BFGS: 104 16:08:20 -521.305279 0.2449 BFGS: 105 16:08:21 -521.310570 0.2448 BFGS: 106 16:08:22 -521.315836 0.2445 BFGS: 107 16:08:22 -521.321071 0.2442 BFGS: 108 16:08:23 -521.326273 0.2440 BFGS: 109 16:08:25 -521.331453 0.2437 BFGS: 110 16:08:26 -521.336625 0.2434 BFGS: 111 16:08:27 -521.341795 0.2432 BFGS: 112 16:08:28 -521.346966 0.2429 BFGS: 113 16:08:30 -521.352160 0.2427 BFGS: 114 16:08:31 -521.357326 0.2425 BFGS: 115 16:08:31 -521.362534 0.2431 BFGS: 116 16:08:33 -521.367656 0.2454 BFGS: 117 16:08:34 -521.372825 0.2475 BFGS: 118 16:08:35 -521.378053 0.2477 BFGS: 119 16:08:35 -521.383347 0.2464 BFGS: 120 16:08:36 -521.388691 0.2440 BFGS: 121 16:08:36 -521.394110 0.2427 BFGS: 122 16:08:36 -521.399612 0.2426 BFGS: 123 16:08:37 -521.405220 0.2433 BFGS: 124 16:08:37 -521.410913 0.2436 BFGS: 125 16:08:38 -521.416705 0.2438 BFGS: 126 16:08:38 -521.422605 0.2439 BFGS: 127 16:08:38 -521.428605 0.2434 BFGS: 128 16:08:38 -521.434675 0.2420 BFGS: 129 16:08:38 -521.440794 0.2399 BFGS: 130 16:08:38 -521.446938 0.2384 BFGS: 131 16:08:38 -521.453178 0.2392 BFGS: 132 16:08:39 -521.459603 0.2414 BFGS: 133 16:08:39 -521.466903 0.2412 BFGS: 134 16:08:39 -521.474068 0.2384 BFGS: 135 16:08:39 -521.481206 0.2349 BFGS: 136 16:08:39 -521.488428 0.2332 BFGS: 137 16:08:39 -521.495743 0.2329 BFGS: 138 16:08:39 -521.503097 0.2325 BFGS: 139 16:08:39 -521.510501 0.2318 BFGS: 140 16:08:39 -521.517968 0.2311 BFGS: 141 16:08:39 -521.525483 0.2296 BFGS: 142 16:08:40 -521.533002 0.2269 BFGS: 143 16:08:40 -521.540515 0.2236 BFGS: 144 16:08:40 -521.548043 0.2210 BFGS: 145 16:08:40 -521.555567 0.2190 BFGS: 146 16:08:40 -521.563050 0.2168 BFGS: 147 16:08:41 -521.570487 0.2144 BFGS: 148 16:08:41 -521.577897 0.2121 BFGS: 149 16:08:41 -521.585320 0.2100 BFGS: 150 16:08:42 -521.592783 0.2080 BFGS: 151 16:08:42 -521.600311 0.2062 BFGS: 152 16:08:42 -521.607928 0.2045 BFGS: 153 16:08:42 -521.615660 0.2030 BFGS: 154 16:08:43 -521.623539 0.2017 BFGS: 155 16:08:43 -521.631602 0.2006 BFGS: 156 16:08:44 -521.639872 0.1995 BFGS: 157 16:08:44 -521.648333 0.1980 BFGS: 158 16:08:45 -521.656943 0.1962 BFGS: 159 16:08:45 -521.665655 0.1940 BFGS: 160 16:08:45 -521.674433 0.1916 BFGS: 161 16:08:46 -521.683255 0.1891 BFGS: 162 16:08:46 -521.692127 0.1869 BFGS: 163 16:08:46 -521.701126 0.1850 BFGS: 164 16:08:47 -521.710367 0.1839 BFGS: 165 16:08:47 -521.719935 0.1824 BFGS: 166 16:08:47 -521.729677 0.1789 BFGS: 167 16:08:48 -521.739316 0.1746 BFGS: 168 16:08:48 -521.748945 0.1705 BFGS: 169 16:08:48 -521.758847 0.1662 BFGS: 170 16:08:49 -521.768628 0.1614 BFGS: 171 16:08:49 -521.777953 0.1570 BFGS: 172 16:08:49 -521.787193 0.1530 BFGS: 173 16:08:50 -521.796502 0.1495 BFGS: 174 16:08:50 -521.805775 0.1464 BFGS: 175 16:08:50 -521.815151 0.1436 BFGS: 176 16:08:51 -521.824177 0.1410 BFGS: 177 16:08:51 -521.833325 0.1385 BFGS: 178 16:08:51 -521.842570 0.1357 BFGS: 179 16:08:52 -521.851874 0.1330 BFGS: 180 16:08:52 -521.861238 0.1301 BFGS: 181 16:08:53 -521.870638 0.1270 BFGS: 182 16:08:54 -521.880046 0.1237 BFGS: 183 16:08:54 -521.889428 0.1200 BFGS: 184 16:08:55 -521.898742 0.1161 BFGS: 185 16:08:56 -521.907943 0.1119 BFGS: 186 16:08:56 -521.916988 0.1077 BFGS: 187 16:08:57 -521.925883 0.1035 BFGS: 188 16:08:58 -521.934614 0.0990 BFGS: 189 16:08:58 -521.943144 0.0942 BFGS: 190 16:08:59 -521.951452 0.0894 BFGS: 191 16:08:59 -521.959535 0.0852 BFGS: 192 16:09:00 -521.967464 0.0817 BFGS: 193 16:09:00 -521.975302 0.0791 BFGS: 194 16:09:00 -521.983099 0.0771 BFGS: 195 16:09:01 -521.990810 0.0743 BFGS: 196 16:09:01 -521.998466 0.0711 BFGS: 197 16:09:02 -522.005911 0.0675 BFGS: 198 16:09:02 -522.013049 0.0634 BFGS: 199 16:09:02 -522.019755 0.0617 BFGS: 200 16:09:03 -522.026144 0.0604 BFGS: 201 16:09:03 -522.032285 0.0592 BFGS: 202 16:09:03 -522.038044 0.0582 BFGS: 203 16:09:04 -522.043397 0.0574 BFGS: 204 16:09:04 -522.048358 0.0563 BFGS: 205 16:09:04 -522.053291 0.0549 BFGS: 206 16:09:05 -522.057959 0.0542 BFGS: 207 16:09:05 -522.062290 0.0535 BFGS: 208 16:09:05 -522.066280 0.0528 BFGS: 209 16:09:05 -522.070010 0.0520 BFGS: 210 16:09:06 -522.073528 0.0510 BFGS: 211 16:09:06 -522.076862 0.0498 BFGS: 212 16:09:06 -522.080025 0.0483 BFGS: 213 16:09:06 -522.083023 0.0465 BFGS: 214 16:09:07 -522.085858 0.0444 BFGS: 215 16:09:07 -522.088522 0.0420 BFGS: 216 16:09:08 -522.091004 0.0392 BFGS: 217 16:09:08 -522.093287 0.0359 BFGS: 218 16:09:08 -522.095347 0.0322 BFGS: 219 16:09:09 -522.097157 0.0280 BFGS: 220 16:09:09 -522.098681 0.0232 BFGS: 221 16:09:09 -522.099875 0.0178 BFGS: 222 16:09:10 -522.100672 0.0129 BFGS: 223 16:09:10 -522.100956 0.0119 BFGS: 224 16:09:10 -522.101067 0.0115 BFGS: 225 16:09:11 -522.101369 0.0097 BFGS: 226 16:09:11 -522.101540 0.0089 BFGS: 227 16:09:11 -522.101702 0.0088 BFGS: 228 16:09:12 -522.101824 0.0091 BFGS: 229 16:09:12 -522.101932 0.0091 BFGS: 230 16:09:12 -522.102063 0.0088 BFGS: 231 16:09:13 -522.102161 0.0083 BFGS: 232 16:09:13 -522.102227 0.0074 BFGS: 233 16:09:14 -522.102281 0.0064 BFGS: 234 16:09:14 -522.102326 0.0054 BFGS: 235 16:09:14 -522.102354 0.0048 BFGS: 236 16:09:15 -522.102370 0.0044 BFGS: 237 16:09:15 -522.102381 0.0041 BFGS: 238 16:09:16 -522.102391 0.0036 BFGS: 239 16:09:16 -522.102400 0.0032 BFGS: 240 16:09:17 -522.102409 0.0032 BFGS: 241 16:09:17 -522.102414 0.0031 BFGS: 242 16:09:17 -522.102420 0.0031 BFGS: 243 16:09:18 -522.102426 0.0030 BFGS: 244 16:09:18 -522.102434 0.0026 BFGS: 245 16:09:18 -522.102442 0.0026 BFGS: 246 16:09:18 -522.102445 0.0027 BFGS: 247 16:09:19 -522.102446 0.0026 BFGS: 248 16:09:19 -522.102447 0.0024 BFGS: 249 16:09:19 -522.102448 0.0023 BFGS: 250 16:09:19 -522.102449 0.0024 BFGS: 251 16:09:20 -522.102450 0.0025 BFGS: 252 16:09:20 -522.102451 0.0025 BFGS: 253 16:09:20 -522.102452 0.0024 BFGS: 254 16:09:21 -522.102453 0.0023 BFGS: 255 16:09:21 -522.102454 0.0024 BFGS: 256 16:09:21 -522.102455 0.0025 BFGS: 257 16:09:22 -522.102455 0.0025 BFGS: 258 16:09:22 -522.102455 0.0024 BFGS: 259 16:09:22 -522.102456 0.0023 BFGS: 260 16:09:23 -522.102456 0.0022 BFGS: 261 16:09:23 -522.102456 0.0023 BFGS: 262 16:09:23 -522.102456 0.0023 BFGS: 263 16:09:24 -522.102457 0.0022 BFGS: 264 16:09:24 -522.102457 0.0022 BFGS: 265 16:09:24 -522.102457 0.0022 BFGS: 266 16:09:25 -522.102457 0.0022 BFGS: 267 16:09:25 -522.102457 0.0023 BFGS: 268 16:09:25 -522.102457 0.0023 BFGS: 269 16:09:26 -522.102457 0.0023 BFGS: 270 16:09:26 -522.102457 0.0024 BFGS: 271 16:09:26 -522.102457 0.0025 BFGS: 272 16:09:27 -522.102457 0.0026 BFGS: 273 16:09:27 -522.102459 0.0028 BFGS: 274 16:09:27 -522.102462 0.0031 BFGS: 275 16:09:28 -522.102470 0.0035 BFGS: 276 16:09:28 -522.102486 0.0037 BFGS: 277 16:09:28 -522.102513 0.0032 BFGS: 278 16:09:29 -522.102539 0.0018 BFGS: 279 16:09:29 -522.102550 0.0007 BFGS: 280 16:09:30 -522.102551 0.0001 BFGS: 281 16:09:30 -522.102552 0.0000 BFGS: 282 16:09:30 -522.102552 0.0000 BFGS: 283 16:09:30 -522.102552 0.0000 BFGS: 284 16:09:31 -522.102552 0.0000 BFGS: 285 16:09:31 -522.102552 0.0000 Minimization converged after 285 steps. Maximum force component: 1.808010746077864e-09 eV/Angstrom Maximum stress component: 4.529097411313476e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au', 'Au'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.13306840e-17 6.56539338e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.15815977e-17 8.61557612e-17 6.56886713e-01] [5.54030201e-17 1.10806040e-16 8.43113287e-01] [6.66666667e-01 3.33333333e-01 9.90220047e-01] [6.66666667e-01 3.33333333e-01 1.76446620e-01] [3.33333333e-01 6.66666667e-01 3.23553380e-01] [3.33333333e-01 6.66666667e-01 5.09779953e-01] [5.12225528e-17 1.76459974e-16 3.43113287e-01] [1.02509137e-17 2.05018274e-17 1.56886713e-01] [6.66666667e-01 3.33333333e-01 6.76446620e-01] [6.66666667e-01 3.33333333e-01 4.90220047e-01] [3.33333333e-01 6.66666667e-01 9.77995317e-03] [3.33333333e-01 6.66666667e-01 8.23553380e-01] [3.10731143e-01 3.28269669e-17 2.50000000e-01] [1.00000000e+00 3.10731143e-01 2.50000000e-01] [6.89268857e-01 6.89268857e-01 2.50000000e-01] [9.77397810e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.44064476e-01 5.83333333e-01] [3.55935524e-01 2.26021904e-02 5.83333333e-01] [6.44064476e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.77397810e-01 9.16666667e-01] [2.26021904e-02 3.55935524e-01 9.16666667e-01] [6.89268857e-01 9.84809007e-17 7.50000000e-01] [1.00000000e+00 6.89268857e-01 7.50000000e-01] [3.10731143e-01 3.10731143e-01 7.50000000e-01] [3.55935524e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 2.26021904e-02 8.33333333e-02] [9.77397810e-01 6.44064476e-01 8.33333333e-02] [2.26021904e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.55935524e-01 4.16666667e-01] [6.44064476e-01 9.77397810e-01 4.16666667e-01] [4.71089461e-17 9.42178923e-17 7.19181971e-01] [7.54029621e-17 3.70899753e-17 7.80818029e-01] [6.66666667e-01 3.33333333e-01 5.25153039e-02] [6.66666667e-01 3.33333333e-01 1.14151363e-01] [3.33333333e-01 6.66666667e-01 3.85848637e-01] [3.33333333e-01 6.66666667e-01 4.47484696e-01] [1.85449876e-17 3.70899753e-17 2.80818029e-01] [1.42819792e-17 2.85639585e-17 2.19181971e-01] [6.66666667e-01 3.33333333e-01 6.14151363e-01] [6.66666667e-01 3.33333333e-01 5.52515304e-01] [3.33333333e-01 6.66666667e-01 9.47484696e-01] [3.33333333e-01 6.66666667e-01 8.85848637e-01] [4.71864087e-17 5.73653833e-17 4.41900651e-01] [4.14427523e-18 8.28855046e-18 5.80993487e-02] [6.66666667e-01 3.33333333e-01 7.75233985e-01] [6.66666667e-01 3.33333333e-01 3.91432682e-01] [3.33333333e-01 6.66666667e-01 1.08567318e-01] [3.33333333e-01 6.66666667e-01 7.24766015e-01] [6.56177417e-17 2.05250352e-16 5.58099349e-01] [1.75225608e-16 1.23019317e-16 9.41900651e-01] [6.66666667e-01 3.33333333e-01 8.91432682e-01] [6.66666667e-01 3.33333333e-01 2.75233985e-01] [3.33333333e-01 6.66666667e-01 2.24766015e-01] [3.33333333e-01 6.66666667e-01 6.08567318e-01] [6.56037922e-01 9.68433917e-01 4.82516138e-01] [3.15660832e-02 6.87604006e-01 4.82516138e-01] [3.12395994e-01 3.43962078e-01 4.82516138e-01] [9.68433917e-01 6.56037922e-01 1.74838623e-02] [6.87604006e-01 3.15660832e-02 1.74838623e-02] [3.43962078e-01 3.12395994e-01 1.74838623e-02] [3.22704589e-01 3.01767250e-01 8.15849471e-01] [6.98232750e-01 2.09373389e-02 8.15849471e-01] [9.79062661e-01 6.77295411e-01 8.15849471e-01] [6.35100583e-01 9.89371256e-01 3.50817196e-01] [3.54270672e-01 3.64899417e-01 3.50817196e-01] [1.06287443e-02 6.45729328e-01 3.50817196e-01] [9.89371256e-01 6.35100583e-01 1.49182804e-01] [3.64899417e-01 3.54270672e-01 1.49182804e-01] [6.45729328e-01 1.06287443e-02 1.49182804e-01] [3.01767250e-01 3.22704589e-01 6.84150529e-01] [2.09373389e-02 6.98232750e-01 6.84150529e-01] [6.77295411e-01 9.79062661e-01 6.84150529e-01] [3.43962078e-01 3.15660832e-02 5.17483862e-01] [9.68433917e-01 3.12395994e-01 5.17483862e-01] [6.87604006e-01 6.56037922e-01 5.17483862e-01] [3.15660832e-02 3.43962078e-01 9.82516138e-01] [3.12395994e-01 9.68433917e-01 9.82516138e-01] [6.56037922e-01 6.87604006e-01 9.82516138e-01] [1.06287443e-02 3.64899417e-01 8.50817196e-01] [6.35100583e-01 6.45729328e-01 8.50817196e-01] [3.54270672e-01 9.89371256e-01 8.50817196e-01] [6.98232750e-01 6.77295411e-01 3.15849471e-01] [9.79062661e-01 3.01767250e-01 3.15849471e-01] [3.22704589e-01 2.09373389e-02 3.15849471e-01] [6.77295411e-01 6.98232750e-01 1.84150529e-01] [3.01767250e-01 9.79062661e-01 1.84150529e-01] [2.09373389e-02 3.22704589e-01 1.84150529e-01] [3.64899417e-01 1.06287443e-02 6.49182804e-01] [6.45729328e-01 6.35100583e-01 6.49182804e-01] [9.89371256e-01 3.54270672e-01 6.49182804e-01] [6.74259130e-01 5.76251532e-01 4.45506971e-01] [4.23748468e-01 9.80075979e-02 4.45506971e-01] [9.01992402e-01 3.25740870e-01 4.45506971e-01] [5.76251532e-01 6.74259130e-01 5.44930291e-02] [9.80075979e-02 4.23748468e-01 5.44930291e-02] [3.25740870e-01 9.01992402e-01 5.44930291e-02] [3.40925797e-01 9.09584866e-01 7.78840304e-01] [9.04151345e-02 4.31340931e-01 7.78840304e-01] [5.68659069e-01 6.59074203e-01 7.78840304e-01] [2.42918199e-01 7.59246340e-03 3.87826362e-01] [7.64674265e-01 7.57081801e-01 3.87826362e-01] [9.92407537e-01 2.35325735e-01 3.87826362e-01] [7.59246340e-03 2.42918199e-01 1.12173638e-01] [7.57081801e-01 7.64674265e-01 1.12173638e-01] [2.35325735e-01 9.92407537e-01 1.12173638e-01] [9.09584866e-01 3.40925797e-01 7.21159696e-01] [4.31340931e-01 9.04151345e-02 7.21159696e-01] [6.59074203e-01 5.68659069e-01 7.21159696e-01] [3.25740870e-01 4.23748468e-01 5.54493029e-01] [5.76251532e-01 9.01992402e-01 5.54493029e-01] [9.80075979e-02 6.74259130e-01 5.54493029e-01] [4.23748468e-01 3.25740870e-01 9.45506971e-01] [9.01992402e-01 5.76251532e-01 9.45506971e-01] [6.74259130e-01 9.80075979e-02 9.45506971e-01] [9.92407537e-01 7.57081801e-01 8.87826362e-01] [2.42918199e-01 2.35325735e-01 8.87826362e-01] [7.64674265e-01 7.59246340e-03 8.87826362e-01] [9.04151345e-02 6.59074203e-01 2.78840304e-01] [5.68659069e-01 9.09584866e-01 2.78840304e-01] [3.40925797e-01 4.31340931e-01 2.78840304e-01] [6.59074203e-01 9.04151345e-02 2.21159696e-01] [9.09584866e-01 5.68659069e-01 2.21159696e-01] [4.31340931e-01 3.40925797e-01 2.21159696e-01] [7.57081801e-01 9.92407537e-01 6.12173638e-01] [2.35325735e-01 2.42918199e-01 6.12173638e-01] [7.59246340e-03 7.64674265e-01 6.12173638e-01]] cellpar = Cell([[7.5416695950701715, 1.549138774833425e-17, -2.3915598118005755e-18], [-3.7708347975350858, 6.5312774562793985, -9.409475312664635e-18], [-1.146945274891757e-17, -9.20516369258486e-16, 45.80221820869376]]) forces = [[ 6.61036478e-31 4.17000265e-47 -2.00730996e-30] [ 6.61036478e-31 -4.40271221e-47 2.25822371e-30] [ 8.26295598e-31 5.72474383e-31 3.76370618e-30] [ 9.91554717e-31 5.72474383e-31 1.00365498e-30] [ 1.32207296e-30 4.30578654e-47 -2.00730996e-30] [ 1.32207296e-30 -4.77120567e-47 2.50913745e-30] [-2.27088628e-29 -1.80959280e-27 9.00258343e-11] [ 2.25436036e-29 1.80930657e-27 -9.00258343e-11] [-2.41961948e-29 -1.80902033e-27 9.00258343e-11] [ 2.23783445e-29 1.80959280e-27 -9.00258343e-11] [-2.30393810e-29 -1.80959280e-27 9.00258343e-11] [ 2.28741219e-29 1.80873409e-27 -9.00258343e-11] [ 2.32046401e-29 1.80873409e-27 -9.00258343e-11] [-2.27088628e-29 -1.80902033e-27 9.00258343e-11] [ 2.30393810e-29 1.80902033e-27 -9.00258343e-11] [-2.29567514e-29 -1.80887721e-27 9.00258343e-11] [ 2.35351584e-29 1.80873409e-27 -9.00258343e-11] [-2.25436036e-29 -1.80930657e-27 9.00258343e-11] [ 1.42061015e-09 2.91922860e-27 -4.51246377e-28] [-7.10305077e-10 1.23028448e-09 -1.77244521e-27] [-7.10305077e-10 -1.23028448e-09 2.22294669e-27] [ 1.42061015e-09 2.91293138e-27 -4.49239067e-28] [-7.10305077e-10 1.23028448e-09 -1.77395070e-27] [-7.10305077e-10 -1.23028448e-09 2.22444433e-27] [ 1.42061015e-09 2.91922860e-27 -4.51073874e-28] [-7.10305077e-10 1.23028448e-09 -1.77244521e-27] [-7.10305077e-10 -1.23028448e-09 2.22268794e-27] [-1.42061015e-09 -2.91579375e-27 4.50995463e-28] [ 7.10305077e-10 -1.23028448e-09 1.77219430e-27] [ 7.10305077e-10 1.23028448e-09 -2.22367983e-27] [-1.42061015e-09 -2.91121396e-27 4.50744549e-28] [ 7.10305077e-10 -1.23028448e-09 1.77294704e-27] [ 7.10305077e-10 1.23028448e-09 -2.22218611e-27] [-1.42061015e-09 -2.91579375e-27 4.50995463e-28] [ 7.10305077e-10 -1.23028448e-09 1.77225703e-27] [ 7.10305077e-10 1.23028448e-09 -2.22373864e-27] [-3.03469345e-28 -2.44893625e-26 1.21847675e-09] [ 3.04130381e-28 2.44885038e-26 -1.21847675e-09] [-3.03469345e-28 -2.44902212e-26 1.21847675e-09] [ 3.04378270e-28 2.44887900e-26 -1.21847675e-09] [-3.03799863e-28 -2.44896487e-26 1.21847675e-09] [ 3.04295640e-28 2.44887900e-26 -1.21847675e-09] [ 3.04791418e-28 2.44890762e-26 -1.21847675e-09] [-3.04460900e-28 -2.44885038e-26 1.21847675e-09] [ 3.05121936e-28 2.44890762e-26 -1.21847675e-09] [-3.04378270e-28 -2.44880744e-26 1.21847675e-09] [ 3.04791418e-28 2.44890762e-26 -1.21847675e-09] [-3.04791418e-28 -2.44879313e-26 1.21847675e-09] [ 2.24732249e-28 1.79166382e-26 -8.91508308e-10] [-2.24236472e-28 -1.79166382e-26 8.91508308e-10] [ 2.24566990e-28 1.79166382e-26 -8.91508308e-10] [-2.23988583e-28 -1.79167813e-26 8.91508308e-10] [ 2.24236472e-28 1.79166382e-26 -8.91508308e-10] [-2.24236472e-28 -1.79166382e-26 8.91508308e-10] [-2.23534121e-28 -1.79173537e-26 8.91508308e-10] [ 2.25228027e-28 1.79166382e-26 -8.91508308e-10] [-2.23616750e-28 -1.79177115e-26 8.91508308e-10] [ 2.25806434e-28 1.79169244e-26 -8.91508308e-10] [-2.23740695e-28 -1.79174969e-26 8.91508308e-10] [ 2.25558545e-28 1.79166382e-26 -8.91508308e-10] [ 1.80801075e-09 -2.44467424e-10 -4.33126690e-10] [-6.92290374e-10 1.68801695e-09 -4.33126690e-10] [-1.11572037e-09 -1.44354952e-09 -4.33126690e-10] [-1.11572037e-09 1.44354952e-09 4.33126690e-10] [ 1.80801075e-09 2.44467424e-10 4.33126690e-10] [-6.92290374e-10 -1.68801695e-09 4.33126690e-10] [ 1.80801075e-09 -2.44467424e-10 -4.33126690e-10] [-6.92290374e-10 1.68801695e-09 -4.33126690e-10] [-1.11572037e-09 -1.44354952e-09 -4.33126690e-10] [-1.11572037e-09 1.44354952e-09 4.33126690e-10] [ 1.80801075e-09 2.44467424e-10 4.33126690e-10] [-6.92290374e-10 -1.68801695e-09 4.33126690e-10] [ 1.80801075e-09 -2.44467424e-10 -4.33126690e-10] [-6.92290374e-10 1.68801695e-09 -4.33126690e-10] [-1.11572037e-09 -1.44354952e-09 -4.33126690e-10] [-1.11572037e-09 1.44354952e-09 4.33126690e-10] [ 1.80801075e-09 2.44467424e-10 4.33126690e-10] [-6.92290374e-10 -1.68801695e-09 4.33126690e-10] [-1.80801075e-09 2.44467424e-10 4.33126690e-10] [ 6.92290374e-10 -1.68801695e-09 4.33126690e-10] [ 1.11572037e-09 1.44354952e-09 4.33126690e-10] [ 1.11572037e-09 -1.44354952e-09 -4.33126690e-10] [-1.80801075e-09 -2.44467424e-10 -4.33126690e-10] [ 6.92290374e-10 1.68801695e-09 -4.33126690e-10] [-1.80801075e-09 2.44467424e-10 4.33126690e-10] [ 6.92290374e-10 -1.68801695e-09 4.33126690e-10] [ 1.11572037e-09 1.44354952e-09 4.33126690e-10] [ 1.11572037e-09 -1.44354952e-09 -4.33126690e-10] [-1.80801075e-09 -2.44467424e-10 -4.33126690e-10] [ 6.92290374e-10 1.68801695e-09 -4.33126690e-10] [-1.80801075e-09 2.44467424e-10 4.33126690e-10] [ 6.92290374e-10 -1.68801695e-09 4.33126690e-10] [ 1.11572037e-09 1.44354952e-09 4.33126690e-10] [ 1.11572037e-09 -1.44354952e-09 -4.33126690e-10] [-1.80801075e-09 -2.44467424e-10 -4.33126690e-10] [ 6.92290374e-10 1.68801695e-09 -4.33126690e-10] [ 9.11951147e-10 6.99216826e-10 -4.23484999e-10] [-1.06151511e-09 4.40164447e-10 -4.23484999e-10] [ 1.49563961e-10 -1.13938127e-09 -4.23484999e-10] [ 1.49563961e-10 1.13938127e-09 4.23484999e-10] [ 9.11951147e-10 -6.99216826e-10 4.23484999e-10] [-1.06151511e-09 -4.40164447e-10 4.23484999e-10] [ 9.11951147e-10 6.99216826e-10 -4.23484999e-10] [-1.06151511e-09 4.40164447e-10 -4.23484999e-10] [ 1.49563961e-10 -1.13938127e-09 -4.23484999e-10] [ 1.49563961e-10 1.13938127e-09 4.23484999e-10] [ 9.11951147e-10 -6.99216826e-10 4.23484999e-10] [-1.06151511e-09 -4.40164447e-10 4.23484999e-10] [ 9.11951147e-10 6.99216826e-10 -4.23484999e-10] [-1.06151511e-09 4.40164447e-10 -4.23484999e-10] [ 1.49563961e-10 -1.13938127e-09 -4.23484999e-10] [ 1.49563961e-10 1.13938127e-09 4.23484999e-10] [ 9.11951147e-10 -6.99216826e-10 4.23484999e-10] [-1.06151511e-09 -4.40164447e-10 4.23484999e-10] [-9.11951147e-10 -6.99216826e-10 4.23484999e-10] [ 1.06151511e-09 -4.40164447e-10 4.23484999e-10] [-1.49563961e-10 1.13938127e-09 4.23484999e-10] [-1.49563961e-10 -1.13938127e-09 -4.23484999e-10] [-9.11951147e-10 6.99216826e-10 -4.23484999e-10] [ 1.06151511e-09 4.40164447e-10 -4.23484999e-10] [-9.11951147e-10 -6.99216826e-10 4.23484999e-10] [ 1.06151511e-09 -4.40164447e-10 4.23484999e-10] [-1.49563961e-10 1.13938127e-09 4.23484999e-10] [-1.49563961e-10 -1.13938127e-09 -4.23484999e-10] [-9.11951147e-10 6.99216826e-10 -4.23484999e-10] [ 1.06151511e-09 4.40164447e-10 -4.23484999e-10] [-9.11951147e-10 -6.99216826e-10 4.23484999e-10] [ 1.06151511e-09 -4.40164447e-10 4.23484999e-10] [-1.49563961e-10 1.13938127e-09 4.23484999e-10] [-1.49563961e-10 -1.13938127e-09 -4.23484999e-10] [-9.11951147e-10 6.99216826e-10 -4.23484999e-10] [ 1.06151511e-09 4.40164447e-10 -4.23484999e-10]] stress = [ 6.89146561e-12 6.89146561e-12 4.52909741e-11 4.22357635e-28 8.89428219e-29 -6.08553080e-28] energy per atom = -3.9553223599705847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0