element(s): ['Al', 'Mg', 'Zn'] AFLOW prototype label: A4B19C15_oC152_63_h_c3f2g2h_aefg2h Parameter names: ['a', 'b/a', 'c/a', 'y2', 'x3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1177', '0.72452312', '1.3544841', '0.0019615817', '0.37020387', '0.82092748', '0.87664209', '0.71546706', '0.47716447', '0.52225562', '0.88073164', '0.73676187', '0.31741194', '0.68588995', '0.33306978', '0.12625915', '0.54905674', '0.90845363', '0.28843148', '0.68896388', '0.39494873', '0.82075129', '0.68143501', '0.36162668', '0.97698932', '0.20036063', '0.62059382', '0.88092483', '0.84400176', '0.33062336', '0.88884104', '0.40520882', '0.58096651', '0.88696168'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.18896388 0.89494873 0.82075129] [0. 0.00196158 0.25 ] [0. 0.82092748 0.87664209] [0. 0.71546706 0.47716447] [0. 0.52225562 0.88073164] [0.18588995 0.83306978 0.25 ] [0.62625915 0.04905674 0.25 ] [0.18143501 0.86162668 0.97698932] [0.70036063 0.12059382 0.88092483] [0. 0. 0. ] [0.37020387 0. 0. ] [0. 0.73676187 0.31741194] [0.40845363 0.78843148 0.25 ] [0.34400176 0.83062336 0.88884104] [0.90520882 0.08096651 0.88696168]] spacegroup = 63 cell = [[14.1177, 0, 0], [0, 10.2286, 0], [0, 0, 19.1222]] ========================================= Step Time Energy fmax BFGS: 0 13:52:32 -179.376856 2.3861 BFGS: 1 13:52:32 -181.268829 2.3378 BFGS: 2 13:52:33 -183.838593 1.7727 BFGS: 3 13:52:33 -185.610596 1.6410 BFGS: 4 13:52:34 -186.396077 1.8553 BFGS: 5 13:52:34 -187.309881 2.3295 BFGS: 6 13:52:35 -188.289750 2.4641 BFGS: 7 13:52:35 -189.264855 2.4741 BFGS: 8 13:52:36 -190.209033 2.4339 BFGS: 9 13:52:36 -191.114984 2.3647 BFGS: 10 13:52:37 -191.978902 2.2706 BFGS: 11 13:52:37 -192.795828 2.1513 BFGS: 12 13:52:38 -193.559233 2.0060 BFGS: 13 13:52:39 -194.262398 1.8351 BFGS: 14 13:52:40 -194.900450 1.6407 BFGS: 15 13:52:41 -195.471924 1.4268 BFGS: 16 13:52:43 -195.979988 1.3461 BFGS: 17 13:52:44 -196.432328 1.3248 BFGS: 18 13:52:44 -196.839850 1.3044 BFGS: 19 13:52:45 -197.214376 1.2855 BFGS: 20 13:52:46 -197.566491 1.2680 BFGS: 21 13:52:48 -197.905083 1.2522 BFGS: 22 13:52:48 -198.236211 1.2379 BFGS: 23 13:52:51 -198.563567 1.2252 BFGS: 24 13:52:55 -198.889048 1.2133 BFGS: 25 13:52:57 -199.213513 1.2022 BFGS: 26 13:52:59 -199.537199 1.1920 BFGS: 27 13:53:00 -199.859932 1.1823 BFGS: 28 13:53:01 -200.181364 1.1731 BFGS: 29 13:53:03 -200.501076 1.1644 BFGS: 30 13:53:04 -200.818569 1.1561 BFGS: 31 13:53:05 -201.133442 1.1482 BFGS: 32 13:53:06 -201.445250 1.1406 BFGS: 33 13:53:07 -201.753650 1.1913 BFGS: 34 13:53:08 -202.058059 1.2371 BFGS: 35 13:53:09 -202.357943 1.2772 BFGS: 36 13:53:10 -202.653584 1.3122 BFGS: 37 13:53:13 -202.944967 1.3423 BFGS: 38 13:53:15 -203.232259 1.3672 BFGS: 39 13:53:16 -203.515529 1.3870 BFGS: 40 13:53:18 -203.795020 1.4018 BFGS: 41 13:53:18 -204.071000 1.4115 BFGS: 42 13:53:20 -204.343756 1.4161 BFGS: 43 13:53:22 -204.613526 1.4158 BFGS: 44 13:53:23 -204.880590 1.4105 BFGS: 45 13:53:24 -205.145150 1.4004 BFGS: 46 13:53:25 -205.407350 1.3857 BFGS: 47 13:53:25 -205.667269 1.3666 BFGS: 48 13:53:26 -205.924985 1.3435 BFGS: 49 13:53:27 -206.180526 1.3166 BFGS: 50 13:53:28 -206.433806 1.2863 BFGS: 51 13:53:29 -206.684752 1.2530 BFGS: 52 13:53:30 -206.933297 1.2171 BFGS: 53 13:53:31 -207.179277 1.1790 BFGS: 54 13:53:32 -207.422578 1.1800 BFGS: 55 13:53:33 -207.663075 1.1836 BFGS: 56 13:53:33 -207.900623 1.1869 BFGS: 57 13:53:34 -208.135124 1.1901 BFGS: 58 13:53:35 -208.366461 1.1930 BFGS: 59 13:53:37 -208.594540 1.1957 BFGS: 60 13:53:38 -208.819247 1.1982 BFGS: 61 13:53:38 -209.040542 1.2004 BFGS: 62 13:53:39 -209.258369 1.2024 BFGS: 63 13:53:39 -209.472676 1.2043 BFGS: 64 13:53:40 -209.683440 1.2058 BFGS: 65 13:53:40 -209.890680 1.2071 BFGS: 66 13:53:41 -210.094407 1.2082 BFGS: 67 13:53:41 -210.294659 1.2090 BFGS: 68 13:53:42 -210.491494 1.2098 BFGS: 69 13:53:43 -210.684981 1.2103 BFGS: 70 13:53:45 -210.875176 1.2106 BFGS: 71 13:53:47 -211.062191 1.2107 BFGS: 72 13:53:48 -211.246138 1.2104 BFGS: 73 13:53:48 -211.427145 1.2102 BFGS: 74 13:53:49 -211.605281 1.2099 BFGS: 75 13:53:50 -211.780669 1.2095 BFGS: 76 13:53:51 -211.953384 1.2089 BFGS: 77 13:53:52 -212.123560 1.2082 BFGS: 78 13:53:53 -212.291300 1.2074 BFGS: 79 13:53:54 -212.456713 1.2065 BFGS: 80 13:53:55 -212.619875 1.2056 BFGS: 81 13:53:56 -212.780880 1.2046 BFGS: 82 13:53:57 -212.939848 1.2037 BFGS: 83 13:53:58 -213.096737 1.2025 BFGS: 84 13:53:58 -213.251716 1.2013 BFGS: 85 13:53:59 -213.404880 1.2000 BFGS: 86 13:53:59 -213.556305 1.1987 BFGS: 87 13:54:00 -213.706061 1.1972 BFGS: 88 13:54:00 -213.854220 1.1959 BFGS: 89 13:54:01 -214.000850 1.1944 BFGS: 90 13:54:02 -214.146022 1.1929 BFGS: 91 13:54:02 -214.289807 1.1914 BFGS: 92 13:54:04 -214.432286 1.1901 BFGS: 93 13:54:06 -214.573483 1.1886 BFGS: 94 13:54:07 -214.713528 1.1871 BFGS: 95 13:54:09 -214.852424 1.1855 BFGS: 96 13:54:10 -214.990309 1.1839 BFGS: 97 13:54:12 -215.127244 1.1822 BFGS: 98 13:54:13 -215.263304 1.1806 BFGS: 99 13:54:14 -215.398550 1.1789 BFGS: 100 13:54:14 -215.533045 1.1773 BFGS: 101 13:54:16 -215.666866 1.1757 BFGS: 102 13:54:17 -215.800040 1.1741 BFGS: 103 13:54:18 -215.932655 1.1724 BFGS: 104 13:54:18 -216.064772 1.1707 BFGS: 105 13:54:18 -216.196449 1.1691 BFGS: 106 13:54:19 -216.327740 1.1674 BFGS: 107 13:54:19 -216.458689 1.1658 BFGS: 108 13:54:21 -216.589342 1.1642 BFGS: 109 13:54:21 -216.719751 1.1626 BFGS: 110 13:54:22 -216.849979 1.1613 BFGS: 111 13:54:22 -216.980030 1.1601 BFGS: 112 13:54:22 -217.109895 1.1584 BFGS: 113 13:54:23 -217.239701 1.1568 BFGS: 114 13:54:23 -217.369463 1.1552 BFGS: 115 13:54:24 -217.499212 1.1535 BFGS: 116 13:54:24 -217.628980 1.1520 BFGS: 117 13:54:25 -217.758775 1.1504 BFGS: 118 13:54:25 -217.888635 1.1489 BFGS: 119 13:54:26 -218.018564 1.1473 BFGS: 120 13:54:26 -218.148591 1.1456 BFGS: 121 13:54:27 -218.278744 1.1440 BFGS: 122 13:54:27 -218.409060 1.1424 BFGS: 123 13:54:28 -218.539512 1.1407 BFGS: 124 13:54:28 -218.670136 1.1392 BFGS: 125 13:54:29 -218.800911 1.1376 BFGS: 126 13:54:29 -218.931870 1.1360 BFGS: 127 13:54:29 -219.063018 1.1344 BFGS: 128 13:54:30 -219.194366 1.1327 BFGS: 129 13:54:30 -219.325907 1.1311 BFGS: 130 13:54:31 -219.457652 1.1294 BFGS: 131 13:54:31 -219.589611 1.1278 BFGS: 132 13:54:32 -219.721801 1.1261 BFGS: 133 13:54:32 -219.854222 1.1244 BFGS: 134 13:54:32 -219.986878 1.1227 BFGS: 135 13:54:33 -220.119764 1.1210 BFGS: 136 13:54:33 -220.252895 1.1194 BFGS: 137 13:54:33 -220.386280 1.1177 BFGS: 138 13:54:33 -220.519884 1.1159 BFGS: 139 13:54:34 -220.653737 1.1142 BFGS: 140 13:54:34 -220.787836 1.1124 BFGS: 141 13:54:35 -220.922185 1.1106 BFGS: 142 13:54:35 -221.056768 1.1088 BFGS: 143 13:54:35 -221.191598 1.1070 BFGS: 144 13:54:36 -221.326680 1.1052 BFGS: 145 13:54:36 -221.462001 1.1034 BFGS: 146 13:54:36 -221.597567 1.1016 BFGS: 147 13:54:36 -221.733374 1.0998 BFGS: 148 13:54:37 -221.869421 1.0979 BFGS: 149 13:54:37 -222.005695 1.0960 BFGS: 150 13:54:38 -222.142213 1.0942 BFGS: 151 13:54:38 -222.278986 1.0926 BFGS: 152 13:54:38 -222.416029 1.0910 BFGS: 153 13:54:39 -222.553397 1.0912 BFGS: 154 13:54:39 -222.690580 1.0892 BFGS: 155 13:54:39 -222.828114 1.0872 BFGS: 156 13:54:40 -222.965929 1.0852 BFGS: 157 13:54:40 -223.104005 1.0832 BFGS: 158 13:54:41 -223.242316 1.0812 BFGS: 159 13:54:41 -223.380868 1.0792 BFGS: 160 13:54:41 -223.519654 1.0772 BFGS: 161 13:54:43 -223.658666 1.0751 BFGS: 162 13:54:44 -223.797902 1.0732 BFGS: 163 13:54:44 -223.937368 1.0711 BFGS: 164 13:54:45 -224.077040 1.0690 BFGS: 165 13:54:46 -224.216918 1.0669 BFGS: 166 13:54:46 -224.357007 1.0648 BFGS: 167 13:54:47 -224.497321 1.0627 BFGS: 168 13:54:48 -224.637841 1.0605 BFGS: 169 13:54:49 -224.778557 1.0584 BFGS: 170 13:54:49 -224.919460 1.0562 BFGS: 171 13:54:50 -225.060564 1.0540 BFGS: 172 13:54:51 -225.201854 1.0518 BFGS: 173 13:54:52 -225.343336 1.0495 BFGS: 174 13:54:53 -225.485008 1.0473 BFGS: 175 13:54:53 -225.626868 1.0450 BFGS: 176 13:54:54 -225.768912 1.0427 BFGS: 177 13:54:54 -225.911137 1.0404 BFGS: 178 13:54:54 -226.053552 1.0384 BFGS: 179 13:54:55 -226.196153 1.0415 BFGS: 180 13:54:55 -226.338927 1.0449 BFGS: 181 13:54:56 -226.481871 1.0482 BFGS: 182 13:54:56 -226.624979 1.0514 BFGS: 183 13:54:57 -226.768270 1.0546 BFGS: 184 13:54:57 -226.911689 1.0579 BFGS: 185 13:54:58 -227.055315 1.0616 BFGS: 186 13:54:58 -227.199067 1.0647 BFGS: 187 13:54:58 -227.342994 1.0677 BFGS: 188 13:54:59 -227.487092 1.0703 BFGS: 189 13:55:00 -227.631328 1.0740 BFGS: 190 13:55:00 -227.775768 1.0772 BFGS: 191 13:55:01 -227.920369 1.0803 BFGS: 192 13:55:01 -228.065121 1.0832 BFGS: 193 13:55:02 -228.209998 1.0860 BFGS: 194 13:55:02 -228.355048 1.0887 BFGS: 195 13:55:02 -228.500235 1.0916 BFGS: 196 13:55:03 -228.645517 1.0944 BFGS: 197 13:55:03 -228.790953 1.0970 BFGS: 198 13:55:04 -228.936498 1.0999 BFGS: 199 13:55:04 -229.082203 1.1030 BFGS: 200 13:55:05 -229.228019 1.1058 BFGS: 201 13:55:05 -229.373993 1.1086 BFGS: 202 13:55:05 -229.520132 1.1115 BFGS: 203 13:55:06 -229.666414 1.1143 BFGS: 204 13:55:06 -229.812833 1.1170 BFGS: 205 13:55:07 -229.959378 1.1197 BFGS: 206 13:55:07 -230.106041 1.1224 BFGS: 207 13:55:07 -230.252827 1.1250 BFGS: 208 13:55:07 -230.399727 1.1276 BFGS: 209 13:55:08 -230.546750 1.1302 BFGS: 210 13:55:09 -230.693836 1.1328 BFGS: 211 13:55:09 -230.841038 1.1354 BFGS: 212 13:55:09 -230.988357 1.1376 BFGS: 213 13:55:10 -231.135747 1.1403 BFGS: 214 13:55:11 -231.283245 1.1428 BFGS: 215 13:55:11 -231.430852 1.1453 BFGS: 216 13:55:12 -231.578556 1.1478 BFGS: 217 13:55:12 -231.726343 1.1503 BFGS: 218 13:55:12 -231.874240 1.1528 BFGS: 219 13:55:13 -232.022237 1.1552 BFGS: 220 13:55:13 -232.170329 1.1575 BFGS: 221 13:55:13 -232.318511 1.1599 BFGS: 222 13:55:14 -232.466784 1.1623 BFGS: 223 13:55:14 -232.615151 1.1646 BFGS: 224 13:55:14 -232.763594 1.1669 BFGS: 225 13:55:15 -232.912124 1.1692 BFGS: 226 13:55:15 -233.060726 1.1714 BFGS: 227 13:55:16 -233.209389 1.1737 BFGS: 228 13:55:16 -233.358121 1.1759 BFGS: 229 13:55:17 -233.506923 1.1781 BFGS: 230 13:55:18 -233.655795 1.1804 BFGS: 231 13:55:18 -233.804732 1.1825 BFGS: 232 13:55:19 -233.953705 1.1847 BFGS: 233 13:55:20 -234.102747 1.1868 BFGS: 234 13:55:20 -234.251840 1.1890 BFGS: 235 13:55:21 -234.400973 1.1911 BFGS: 236 13:55:22 -234.550150 1.1931 BFGS: 237 13:55:22 -234.699377 1.1952 BFGS: 238 13:55:23 -234.848644 1.1973 BFGS: 239 13:55:23 -234.997949 1.1993 BFGS: 240 13:55:23 -235.147307 1.2011 BFGS: 241 13:55:24 -235.296697 1.2032 BFGS: 242 13:55:24 -235.446120 1.2052 BFGS: 243 13:55:25 -235.595577 1.2072 BFGS: 244 13:55:25 -235.745057 1.2091 BFGS: 245 13:55:26 -235.894560 1.2111 BFGS: 246 13:55:26 -236.044098 1.2129 BFGS: 247 13:55:27 -236.193666 1.2147 BFGS: 248 13:55:27 -236.343188 1.2172 BFGS: 249 13:55:27 -236.492688 1.2189 BFGS: 250 13:55:28 -236.642213 1.2207 BFGS: 251 13:55:29 -236.791757 1.2225 BFGS: 252 13:55:29 -236.941310 1.2242 BFGS: 253 13:55:30 -237.090880 1.2260 BFGS: 254 13:55:30 -237.240449 1.2277 BFGS: 255 13:55:30 -237.390007 1.2313 BFGS: 256 13:55:31 -237.539549 1.2348 BFGS: 257 13:55:31 -237.689064 1.2383 BFGS: 258 13:55:31 -237.838560 1.2418 BFGS: 259 13:55:31 -237.988034 1.2453 BFGS: 260 13:55:32 -238.137497 1.2487 BFGS: 261 13:55:32 -238.286873 1.2521 BFGS: 262 13:55:32 -238.436235 1.2555 BFGS: 263 13:55:32 -238.585581 1.2588 BFGS: 264 13:55:33 -238.734882 1.2622 BFGS: 265 13:55:33 -238.884168 1.2655 BFGS: 266 13:55:33 -239.033476 1.2688 BFGS: 267 13:55:33 -239.182755 1.2720 BFGS: 268 13:55:33 -239.331989 1.2752 BFGS: 269 13:55:34 -239.481166 1.2785 BFGS: 270 13:55:34 -239.630279 1.2816 BFGS: 271 13:55:34 -239.779318 1.2848 BFGS: 272 13:55:34 -239.928289 1.2879 BFGS: 273 13:55:34 -240.077187 1.2911 BFGS: 274 13:55:35 -240.226012 1.2942 BFGS: 275 13:55:35 -240.374754 1.2972 BFGS: 276 13:55:35 -240.523395 1.3002 BFGS: 277 13:55:35 -240.671964 1.3033 BFGS: 278 13:55:36 -240.820467 1.3063 BFGS: 279 13:55:36 -240.968860 1.3092 BFGS: 280 13:55:36 -241.117154 1.3122 BFGS: 281 13:55:36 -241.265353 1.3151 BFGS: 282 13:55:37 -241.413396 1.3180 BFGS: 283 13:55:37 -241.561361 1.3209 BFGS: 284 13:55:37 -241.709244 1.3237 BFGS: 285 13:55:38 -241.856994 1.3265 BFGS: 286 13:55:38 -242.004637 1.3293 BFGS: 287 13:55:39 -242.152165 1.3320 BFGS: 288 13:55:40 -242.299579 1.3347 BFGS: 289 13:55:41 -242.446873 1.3374 BFGS: 290 13:55:41 -242.594048 1.3400 BFGS: 291 13:55:42 -242.741079 1.3427 BFGS: 292 13:55:43 -242.887966 1.3453 BFGS: 293 13:55:43 -243.034740 1.3478 BFGS: 294 13:55:44 -243.181381 1.3504 BFGS: 295 13:55:45 -243.327876 1.3529 BFGS: 296 13:55:45 -243.474234 1.3554 BFGS: 297 13:55:46 -243.620437 1.3578 BFGS: 298 13:55:46 -243.766487 1.3603 BFGS: 299 13:55:46 -243.912361 1.3626 BFGS: 300 13:55:47 -244.058075 1.3651 BFGS: 301 13:55:47 -244.203621 1.3674 BFGS: 302 13:55:48 -244.348991 1.3697 BFGS: 303 13:55:49 -244.494174 1.3720 BFGS: 304 13:55:50 -244.639215 1.3742 BFGS: 305 13:55:50 -244.784113 1.3764 BFGS: 306 13:55:51 -244.928793 1.3785 BFGS: 307 13:55:52 -245.073295 1.3807 BFGS: 308 13:55:53 -245.217491 1.3827 BFGS: 309 13:55:54 -245.361503 1.3848 BFGS: 310 13:55:55 -245.505332 1.3868 BFGS: 311 13:55:56 -245.648983 1.3888 BFGS: 312 13:55:57 -245.792345 1.3907 BFGS: 313 13:55:57 -245.935534 1.3926 BFGS: 314 13:55:58 -246.078542 1.3945 BFGS: 315 13:55:58 -246.221338 1.3963 BFGS: 316 13:55:59 -246.363929 1.3981 BFGS: 317 13:55:59 -246.506302 1.3999 BFGS: 318 13:56:00 -246.648461 1.4016 BFGS: 319 13:56:00 -246.790403 1.4032 BFGS: 320 13:56:01 -246.932119 1.4048 BFGS: 321 13:56:01 -247.073627 1.4064 BFGS: 322 13:56:01 -247.214904 1.4079 BFGS: 323 13:56:02 -247.355947 1.4093 BFGS: 324 13:56:02 -247.496648 1.4107 BFGS: 325 13:56:03 -247.637145 1.4121 BFGS: 326 13:56:03 -247.777372 1.4134 BFGS: 327 13:56:04 -247.917370 1.4147 BFGS: 328 13:56:04 -248.057116 1.4159 BFGS: 329 13:56:04 -248.196615 1.4171 BFGS: 330 13:56:05 -248.335865 1.4183 BFGS: 331 13:56:05 -248.474846 1.4194 BFGS: 332 13:56:05 -248.613569 1.4204 BFGS: 333 13:56:05 -248.752023 1.4214 BFGS: 334 13:56:05 -248.890201 1.4223 BFGS: 335 13:56:06 -249.028096 1.4231 BFGS: 336 13:56:06 -249.165721 1.4239 BFGS: 337 13:56:07 -249.303011 1.4246 BFGS: 338 13:56:07 -249.440020 1.4253 BFGS: 339 13:56:08 -249.576745 1.4259 BFGS: 340 13:56:08 -249.713178 1.4265 BFGS: 341 13:56:08 -249.849319 1.4270 BFGS: 342 13:56:09 -249.985103 1.4274 BFGS: 343 13:56:09 -250.120583 1.4278 BFGS: 344 13:56:10 -250.255761 1.4278 BFGS: 345 13:56:10 -250.390580 1.4281 BFGS: 346 13:56:11 -250.525101 1.4283 BFGS: 347 13:56:11 -250.659305 1.4283 BFGS: 348 13:56:12 -250.793189 1.4283 BFGS: 349 13:56:12 -250.926758 1.4283 BFGS: 350 13:56:13 -251.060001 1.4284 BFGS: 351 13:56:13 -251.192907 1.4281 BFGS: 352 13:56:14 -251.325468 1.4279 BFGS: 353 13:56:14 -251.457692 1.4275 BFGS: 354 13:56:14 -251.589566 1.4271 BFGS: 355 13:56:15 -251.721096 1.4265 BFGS: 356 13:56:15 -251.852182 1.4259 BFGS: 357 13:56:15 -251.982927 1.4252 BFGS: 358 13:56:16 -252.113324 1.4245 BFGS: 359 13:56:16 -252.243350 1.4236 BFGS: 360 13:56:17 -252.373017 1.4227 BFGS: 361 13:56:18 -252.502333 1.4216 BFGS: 362 13:56:18 -252.631240 1.4205 BFGS: 363 13:56:19 -252.759745 1.4193 BFGS: 364 13:56:19 -252.887879 1.4180 BFGS: 365 13:56:20 -253.015660 1.4166 BFGS: 366 13:56:20 -253.143000 1.4152 BFGS: 367 13:56:21 -253.269939 1.4136 BFGS: 368 13:56:21 -253.396493 1.4119 BFGS: 369 13:56:22 -253.522597 1.4101 BFGS: 370 13:56:22 -253.648314 1.4082 BFGS: 371 13:56:23 -253.773631 1.4062 BFGS: 372 13:56:24 -253.898511 1.4040 BFGS: 373 13:56:25 -254.022994 1.4018 BFGS: 374 13:56:25 -254.147065 1.3995 BFGS: 375 13:56:25 -254.270702 1.3970 BFGS: 376 13:56:25 -254.393896 1.3944 BFGS: 377 13:56:26 -254.516660 1.3917 BFGS: 378 13:56:26 -254.638973 1.3889 BFGS: 379 13:56:27 -254.760819 1.3859 BFGS: 380 13:56:27 -254.882227 1.3829 BFGS: 381 13:56:28 -255.003190 1.3797 BFGS: 382 13:56:28 -255.123692 1.3763 BFGS: 383 13:56:28 -255.243734 1.3729 BFGS: 384 13:56:29 -255.363315 1.3693 BFGS: 385 13:56:29 -255.482433 1.3655 BFGS: 386 13:56:30 -255.601074 1.3616 BFGS: 387 13:56:31 -255.719247 1.3576 BFGS: 388 13:56:31 -255.836892 1.3534 BFGS: 389 13:56:32 -255.954073 1.3491 BFGS: 390 13:56:32 -256.070786 1.3446 BFGS: 391 13:56:33 -256.187013 1.3400 BFGS: 392 13:56:33 -256.302736 1.3353 BFGS: 393 13:56:34 -256.417971 1.3303 BFGS: 394 13:56:34 -256.532712 1.3252 BFGS: 395 13:56:34 -256.646958 1.3200 BFGS: 396 13:56:35 -256.760626 1.3145 BFGS: 397 13:56:35 -256.873813 1.3089 BFGS: 398 13:56:36 -256.986498 1.3031 BFGS: 399 13:56:36 -257.098698 1.2972 BFGS: 400 13:56:36 -257.210347 1.2910 BFGS: 401 13:56:36 -257.321377 1.2847 BFGS: 402 13:56:36 -257.431935 1.2782 BFGS: 403 13:56:37 -257.541969 1.2715 BFGS: 404 13:56:37 -257.651509 1.2646 BFGS: 405 13:56:37 -257.760551 1.2576 BFGS: 406 13:56:37 -257.869065 1.2503 BFGS: 407 13:56:38 -257.977074 1.2427 BFGS: 408 13:56:38 -258.084573 1.2350 BFGS: 409 13:56:38 -258.191543 1.2270 BFGS: 410 13:56:39 -258.297994 1.2188 BFGS: 411 13:56:39 -258.403920 1.2104 BFGS: 412 13:56:39 -258.509324 1.2017 BFGS: 413 13:56:40 -258.614206 1.1928 BFGS: 414 13:56:40 -258.718564 1.1836 BFGS: 415 13:56:40 -258.822401 1.1741 BFGS: 416 13:56:40 -258.925719 1.1644 BFGS: 417 13:56:41 -259.028525 1.1545 BFGS: 418 13:56:41 -259.130805 1.1442 BFGS: 419 13:56:41 -259.232588 1.1337 BFGS: 420 13:56:42 -259.333762 1.1228 BFGS: 421 13:56:42 -259.434414 1.1117 BFGS: 422 13:56:42 -259.534587 1.1003 BFGS: 423 13:56:43 -259.634245 1.0890 BFGS: 424 13:56:43 -259.733355 1.0769 BFGS: 425 13:56:43 -259.831977 1.0644 BFGS: 426 13:56:43 -259.930112 1.0516 BFGS: 427 13:56:44 -260.027742 1.0384 BFGS: 428 13:56:44 -260.124877 1.0249 BFGS: 429 13:56:44 -260.221524 1.0109 BFGS: 430 13:56:44 -260.317689 0.9965 BFGS: 431 13:56:44 -260.413371 0.9816 BFGS: 432 13:56:45 -260.508566 0.9663 BFGS: 433 13:56:45 -260.603290 0.9505 BFGS: 434 13:56:45 -260.697543 0.9342 BFGS: 435 13:56:45 -260.791353 0.9174 BFGS: 436 13:56:45 -260.884625 0.9000 BFGS: 437 13:56:46 -260.977446 0.8820 BFGS: 438 13:56:46 -261.069834 0.8634 BFGS: 439 13:56:46 -261.161780 0.8442 BFGS: 440 13:56:46 -261.253311 0.8241 BFGS: 441 13:56:47 -261.344440 0.8033 BFGS: 442 13:56:47 -261.435190 0.7817 BFGS: 443 13:56:47 -261.525558 0.7591 BFGS: 444 13:56:48 -261.615573 0.7356 BFGS: 445 13:56:48 -261.705280 0.7109 BFGS: 446 13:56:48 -261.794704 0.6850 BFGS: 447 13:56:48 -261.883882 0.6577 BFGS: 448 13:56:48 -261.972863 0.6288 BFGS: 449 13:56:49 -262.061805 0.5980 BFGS: 450 13:56:49 -262.150734 0.5652 BFGS: 451 13:56:50 -262.239946 0.5297 BFGS: 452 13:56:50 -262.329718 0.4910 BFGS: 453 13:56:50 -262.420489 0.4481 BFGS: 454 13:56:50 -262.513025 0.4481 BFGS: 455 13:56:51 -262.608802 0.4506 BFGS: 456 13:56:51 -262.711144 0.4493 BFGS: 457 13:56:52 -262.828126 0.4383 BFGS: 458 13:56:52 -262.910933 0.4120 BFGS: 459 13:56:52 -262.975279 0.3846 BFGS: 460 13:56:53 -263.026744 0.3629 BFGS: 461 13:56:53 -263.073827 0.3432 BFGS: 462 13:56:53 -263.117933 0.3247 BFGS: 463 13:56:54 -263.159430 0.3070 BFGS: 464 13:56:54 -263.198413 0.2897 BFGS: 465 13:56:54 -263.234948 0.2726 BFGS: 466 13:56:55 -263.269074 0.2558 BFGS: 467 13:56:55 -263.300824 0.2393 BFGS: 468 13:56:55 -263.330232 0.2230 BFGS: 469 13:56:55 -263.357329 0.2069 BFGS: 470 13:56:55 -263.382136 0.1911 BFGS: 471 13:56:56 -263.404698 0.1755 BFGS: 472 13:56:56 -263.425039 0.1600 BFGS: 473 13:56:56 -263.443203 0.1448 BFGS: 474 13:56:56 -263.459239 0.1302 BFGS: 475 13:56:57 -263.473197 0.1154 BFGS: 476 13:56:57 -263.485170 0.1100 BFGS: 477 13:56:57 -263.495276 0.1064 BFGS: 478 13:56:57 -263.503707 0.1019 BFGS: 479 13:56:58 -263.510810 0.1099 BFGS: 480 13:56:58 -263.517363 0.1174 BFGS: 481 13:56:58 -263.524902 0.1232 BFGS: 482 13:56:59 -263.535185 0.1240 BFGS: 483 13:56:59 -263.552117 0.1152 BFGS: 484 13:56:59 -263.560555 0.1059 BFGS: 485 13:56:59 -263.566561 0.0969 BFGS: 486 13:57:00 -263.570750 0.0989 BFGS: 487 13:57:00 -263.573436 0.1108 BFGS: 488 13:57:00 -263.575969 0.1162 BFGS: 489 13:57:01 -263.581363 0.1187 BFGS: 490 13:57:01 -263.585406 0.1119 BFGS: 491 13:57:01 -263.587900 0.1017 BFGS: 492 13:57:02 -263.589771 0.0966 BFGS: 493 13:57:02 -263.592553 0.1016 BFGS: 494 13:57:02 -263.597037 0.1049 BFGS: 495 13:57:03 -263.603192 0.1038 BFGS: 496 13:57:03 -263.607285 0.0986 BFGS: 497 13:57:03 -263.610723 0.0919 BFGS: 498 13:57:03 -263.614172 0.0950 BFGS: 499 13:57:04 -263.618365 0.0970 BFGS: 500 13:57:04 -263.623738 0.0938 BFGS: 501 13:57:04 -263.629147 0.0867 BFGS: 502 13:57:04 -263.633715 0.0789 BFGS: 503 13:57:05 -263.637857 0.0714 BFGS: 504 13:57:05 -263.641721 0.0714 BFGS: 505 13:57:05 -263.645393 0.0712 BFGS: 506 13:57:05 -263.648951 0.0705 BFGS: 507 13:57:06 -263.652467 0.0711 BFGS: 508 13:57:06 -263.656009 0.0738 BFGS: 509 13:57:07 -263.659649 0.0759 BFGS: 510 13:57:07 -263.663438 0.0773 BFGS: 511 13:57:08 -263.667418 0.0780 BFGS: 512 13:57:08 -263.671618 0.0779 BFGS: 513 13:57:09 -263.675961 0.0770 BFGS: 514 13:57:09 -263.680329 0.0753 BFGS: 515 13:57:09 -263.684763 0.0728 BFGS: 516 13:57:09 -263.689251 0.0697 BFGS: 517 13:57:10 -263.693780 0.0674 BFGS: 518 13:57:10 -263.698377 0.0714 BFGS: 519 13:57:10 -263.703009 0.0736 BFGS: 520 13:57:11 -263.707636 0.0740 BFGS: 521 13:57:11 -263.712207 0.0725 BFGS: 522 13:57:11 -263.716675 0.0691 BFGS: 523 13:57:12 -263.720975 0.0637 BFGS: 524 13:57:12 -263.725038 0.0580 BFGS: 525 13:57:13 -263.728721 0.0505 BFGS: 526 13:57:13 -263.731842 0.0399 BFGS: 527 13:57:13 -263.734395 0.0312 BFGS: 528 13:57:14 -263.736299 0.0274 BFGS: 529 13:57:14 -263.737457 0.0244 BFGS: 530 13:57:14 -263.738780 0.0247 BFGS: 531 13:57:15 -263.739300 0.0224 BFGS: 532 13:57:15 -263.739695 0.0177 BFGS: 533 13:57:16 -263.740066 0.0166 BFGS: 534 13:57:16 -263.740387 0.0176 BFGS: 535 13:57:16 -263.740555 0.0184 BFGS: 536 13:57:17 -263.740667 0.0185 BFGS: 537 13:57:17 -263.740802 0.0182 BFGS: 538 13:57:18 -263.740992 0.0172 BFGS: 539 13:57:18 -263.741182 0.0158 BFGS: 540 13:57:19 -263.741345 0.0175 BFGS: 541 13:57:19 -263.741515 0.0185 BFGS: 542 13:57:20 -263.741715 0.0184 BFGS: 543 13:57:20 -263.741949 0.0188 BFGS: 544 13:57:20 -263.742183 0.0156 BFGS: 545 13:57:21 -263.742310 0.0150 BFGS: 546 13:57:21 -263.742659 0.0160 BFGS: 547 13:57:22 -263.742877 0.0162 BFGS: 548 13:57:22 -263.743331 0.0159 BFGS: 549 13:57:22 -263.743589 0.0148 BFGS: 550 13:57:23 -263.743754 0.0133 BFGS: 551 13:57:23 -263.743858 0.0121 BFGS: 552 13:57:24 -263.743955 0.0111 BFGS: 553 13:57:24 -263.744034 0.0107 BFGS: 554 13:57:24 -263.744104 0.0109 BFGS: 555 13:57:25 -263.744177 0.0114 BFGS: 556 13:57:25 -263.744253 0.0119 BFGS: 557 13:57:25 -263.744312 0.0120 BFGS: 558 13:57:26 -263.744353 0.0117 BFGS: 559 13:57:26 -263.744394 0.0111 BFGS: 560 13:57:26 -263.744458 0.0102 BFGS: 561 13:57:27 -263.744553 0.0089 BFGS: 562 13:57:27 -263.744662 0.0087 BFGS: 563 13:57:28 -263.744760 0.0091 BFGS: 564 13:57:28 -263.744845 0.0095 BFGS: 565 13:57:29 -263.744931 0.0083 BFGS: 566 13:57:29 -263.745018 0.0084 BFGS: 567 13:57:29 -263.745092 0.0087 BFGS: 568 13:57:29 -263.745152 0.0099 BFGS: 569 13:57:29 -263.745207 0.0091 BFGS: 570 13:57:30 -263.745264 0.0102 BFGS: 571 13:57:30 -263.745318 0.0115 BFGS: 572 13:57:30 -263.745370 0.0107 BFGS: 573 13:57:30 -263.745427 0.0082 BFGS: 574 13:57:30 -263.745487 0.0044 BFGS: 575 13:57:31 -263.745536 0.0037 BFGS: 576 13:57:31 -263.745568 0.0046 BFGS: 577 13:57:31 -263.745590 0.0047 BFGS: 578 13:57:31 -263.745611 0.0037 BFGS: 579 13:57:31 -263.745628 0.0027 BFGS: 580 13:57:31 -263.745639 0.0031 BFGS: 581 13:57:32 -263.745644 0.0024 BFGS: 582 13:57:32 -263.745648 0.0017 BFGS: 583 13:57:32 -263.745651 0.0014 BFGS: 584 13:57:32 -263.745653 0.0012 BFGS: 585 13:57:33 -263.745654 0.0010 BFGS: 586 13:57:33 -263.745655 0.0007 BFGS: 587 13:57:33 -263.745656 0.0006 BFGS: 588 13:57:33 -263.745656 0.0005 BFGS: 589 13:57:34 -263.745656 0.0004 BFGS: 590 13:57:34 -263.745657 0.0002 BFGS: 591 13:57:35 -263.745657 0.0001 BFGS: 592 13:57:35 -263.745657 0.0001 BFGS: 593 13:57:35 -263.745657 0.0001 BFGS: 594 13:57:36 -263.745657 0.0000 BFGS: 595 13:57:36 -263.745657 0.0000 BFGS: 596 13:57:36 -263.745657 0.0000 BFGS: 597 13:57:37 -263.745657 0.0000 BFGS: 598 13:57:37 -263.745657 0.0000 BFGS: 599 13:57:37 -263.745657 0.0000 BFGS: 600 13:57:38 -263.745657 0.0000 BFGS: 601 13:57:38 -263.745657 0.0000 BFGS: 602 13:57:38 -263.745657 0.0000 BFGS: 603 13:57:38 -263.745657 0.0000 BFGS: 604 13:57:39 -263.745657 0.0000 BFGS: 605 13:57:39 -263.745657 0.0000 BFGS: 606 13:57:39 -263.745657 0.0000 BFGS: 607 13:57:39 -263.745657 0.0000 BFGS: 608 13:57:40 -263.745657 0.0000 BFGS: 609 13:57:40 -263.745657 0.0000 BFGS: 610 13:57:40 -263.745657 0.0000 BFGS: 611 13:57:41 -263.745657 0.0000 BFGS: 612 13:57:41 -263.745657 0.0000 BFGS: 613 13:57:41 -263.745657 0.0000 BFGS: 614 13:57:42 -263.745657 0.0000 BFGS: 615 13:57:42 -263.745657 0.0000 BFGS: 616 13:57:42 -263.745657 0.0000 BFGS: 617 13:57:43 -263.745657 0.0000 BFGS: 618 13:57:43 -263.745657 0.0000 BFGS: 619 13:57:43 -263.745657 0.0000 BFGS: 620 13:57:44 -263.745657 0.0000 BFGS: 621 13:57:44 -263.745657 0.0000 BFGS: 622 13:57:44 -263.745657 0.0000 BFGS: 623 13:57:45 -263.745657 0.0000 BFGS: 624 13:57:45 -263.745657 0.0000 BFGS: 625 13:57:45 -263.745657 0.0000 BFGS: 626 13:57:46 -263.745657 0.0000 BFGS: 627 13:57:46 -263.745657 0.0000 BFGS: 628 13:57:47 -263.745657 0.0000 BFGS: 629 13:57:47 -263.745657 0.0000 BFGS: 630 13:57:47 -263.745657 0.0000 BFGS: 631 13:57:48 -263.745657 0.0000 BFGS: 632 13:57:48 -263.745657 0.0000 BFGS: 633 13:57:48 -263.745657 0.0000 BFGS: 634 13:57:49 -263.745657 0.0000 BFGS: 635 13:57:49 -263.745657 0.0000 BFGS: 636 13:57:49 -263.745657 0.0000 Minimization converged after 636 steps. Maximum force component: 8.622473350375818e-09 eV/Angstrom Maximum stress component: 1.3834232160660414e-10 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', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Mg', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.88414628e-01 8.97419894e-01 8.20912722e-01] [8.11585372e-01 1.02580106e-01 3.20912722e-01] [8.11585372e-01 8.97419894e-01 6.79087278e-01] [1.88414628e-01 1.02580106e-01 1.79087278e-01] [6.88414628e-01 3.97419894e-01 8.20912722e-01] [3.11585372e-01 6.02580106e-01 3.20912722e-01] [3.11585372e-01 3.97419894e-01 6.79087278e-01] [6.88414628e-01 6.02580106e-01 1.79087278e-01] [8.11585372e-01 1.02580106e-01 1.79087278e-01] [1.88414628e-01 8.97419894e-01 6.79087278e-01] [1.88414628e-01 1.02580106e-01 3.20912722e-01] [8.11585372e-01 8.97419894e-01 8.20912722e-01] [3.11585372e-01 6.02580106e-01 1.79087278e-01] [6.88414628e-01 3.97419894e-01 6.79087278e-01] [6.88414628e-01 6.02580106e-01 3.20912722e-01] [3.11585372e-01 3.97419894e-01 8.20912722e-01] [1.00000000e+00 7.79135644e-03 2.50000000e-01] [1.00000000e+00 9.92208644e-01 7.50000000e-01] [5.00000000e-01 5.07791356e-01 2.50000000e-01] [5.00000000e-01 4.92208644e-01 7.50000000e-01] [1.00000000e+00 8.24418358e-01 8.75990193e-01] [1.00000000e+00 1.75581642e-01 3.75990193e-01] [1.00000000e+00 8.24418358e-01 6.24009807e-01] [1.00000000e+00 1.75581642e-01 1.24009807e-01] [5.00000000e-01 3.24418358e-01 8.75990193e-01] [5.00000000e-01 6.75581642e-01 3.75990193e-01] [5.00000000e-01 3.24418358e-01 6.24009807e-01] [5.00000000e-01 6.75581642e-01 1.24009807e-01] [1.00000000e+00 7.12463436e-01 4.83081825e-01] [1.00000000e+00 2.87536564e-01 9.83081825e-01] [1.00000000e+00 7.12463436e-01 1.69181749e-02] [1.00000000e+00 2.87536564e-01 5.16918175e-01] [5.00000000e-01 2.12463436e-01 4.83081825e-01] [5.00000000e-01 7.87536564e-01 9.83081825e-01] [5.00000000e-01 2.12463436e-01 1.69181749e-02] [5.00000000e-01 7.87536564e-01 5.16918175e-01] [1.00000000e+00 5.29263007e-01 8.74306610e-01] [1.00000000e+00 4.70736993e-01 3.74306610e-01] [1.00000000e+00 5.29263007e-01 6.25693390e-01] [1.00000000e+00 4.70736993e-01 1.25693390e-01] [5.00000000e-01 2.92630069e-02 8.74306610e-01] [5.00000000e-01 9.70736993e-01 3.74306610e-01] [5.00000000e-01 2.92630069e-02 6.25693390e-01] [5.00000000e-01 9.70736993e-01 1.25693390e-01] [1.89060397e-01 8.32941086e-01 2.50000000e-01] [8.10939603e-01 1.67058914e-01 7.50000000e-01] [8.10939603e-01 8.32941086e-01 2.50000000e-01] [1.89060397e-01 1.67058914e-01 7.50000000e-01] [6.89060397e-01 3.32941086e-01 2.50000000e-01] [3.10939603e-01 6.67058914e-01 7.50000000e-01] [3.10939603e-01 3.32941086e-01 2.50000000e-01] [6.89060397e-01 6.67058914e-01 7.50000000e-01] [6.27587393e-01 5.70359299e-02 2.50000000e-01] [3.72412607e-01 9.42964070e-01 7.50000000e-01] [3.72412607e-01 5.70359299e-02 2.50000000e-01] [6.27587393e-01 9.42964070e-01 7.50000000e-01] [1.27587393e-01 5.57035930e-01 2.50000000e-01] [8.72412607e-01 4.42964070e-01 7.50000000e-01] [8.72412607e-01 5.57035930e-01 2.50000000e-01] [1.27587393e-01 4.42964070e-01 7.50000000e-01] [1.81086023e-01 8.58491221e-01 9.75515124e-01] [8.18913977e-01 1.41508779e-01 4.75515124e-01] [8.18913977e-01 8.58491221e-01 5.24484876e-01] [1.81086023e-01 1.41508779e-01 2.44848756e-02] [6.81086023e-01 3.58491221e-01 9.75515124e-01] [3.18913977e-01 6.41508779e-01 4.75515124e-01] [3.18913977e-01 3.58491221e-01 5.24484876e-01] [6.81086023e-01 6.41508779e-01 2.44848756e-02] [8.18913977e-01 1.41508779e-01 2.44848756e-02] [1.81086023e-01 8.58491221e-01 5.24484876e-01] [1.81086023e-01 1.41508779e-01 4.75515124e-01] [8.18913977e-01 8.58491221e-01 9.75515124e-01] [3.18913977e-01 6.41508779e-01 2.44848756e-02] [6.81086023e-01 3.58491221e-01 5.24484876e-01] [6.81086023e-01 6.41508779e-01 4.75515124e-01] [3.18913977e-01 3.58491221e-01 9.75515124e-01] [7.00480741e-01 1.24492713e-01 8.77707038e-01] [2.99519259e-01 8.75507287e-01 3.77707038e-01] [2.99519259e-01 1.24492713e-01 6.22292962e-01] [7.00480741e-01 8.75507287e-01 1.22292962e-01] [2.00480741e-01 6.24492713e-01 8.77707038e-01] [7.99519259e-01 3.75507287e-01 3.77707038e-01] [7.99519259e-01 6.24492713e-01 6.22292962e-01] [2.00480741e-01 3.75507287e-01 1.22292962e-01] [2.99519259e-01 8.75507287e-01 1.22292962e-01] [7.00480741e-01 1.24492713e-01 6.22292962e-01] [7.00480741e-01 8.75507287e-01 3.77707038e-01] [2.99519259e-01 1.24492713e-01 8.77707038e-01] [7.99519259e-01 3.75507287e-01 1.22292962e-01] [2.00480741e-01 6.24492713e-01 6.22292962e-01] [2.00480741e-01 3.75507287e-01 3.77707038e-01] [7.99519259e-01 6.24492713e-01 8.77707038e-01] [1.00000000e+00 0.00000000e+00 9.28950037e-17] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 9.28950037e-17] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.65668561e-01 0.00000000e+00 9.28950037e-17] [6.34331439e-01 0.00000000e+00 5.00000000e-01] [8.65668561e-01 5.00000000e-01 9.28950037e-17] [1.34331439e-01 5.00000000e-01 5.00000000e-01] [6.34331439e-01 8.89000931e-37 9.28950037e-17] [3.65668561e-01 0.00000000e+00 5.00000000e-01] [1.34331439e-01 5.00000000e-01 9.28950037e-17] [8.65668561e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 7.39763492e-01 3.17163154e-01] [1.00000000e+00 2.60236508e-01 8.17163154e-01] [1.00000000e+00 7.39763492e-01 1.82836846e-01] [1.00000000e+00 2.60236508e-01 6.82836846e-01] [5.00000000e-01 2.39763492e-01 3.17163154e-01] [5.00000000e-01 7.60236508e-01 8.17163154e-01] [5.00000000e-01 2.39763492e-01 1.82836846e-01] [5.00000000e-01 7.60236508e-01 6.82836846e-01] [4.07766708e-01 7.93209895e-01 2.50000000e-01] [5.92233292e-01 2.06790105e-01 7.50000000e-01] [5.92233292e-01 7.93209895e-01 2.50000000e-01] [4.07766708e-01 2.06790105e-01 7.50000000e-01] [9.07766708e-01 2.93209895e-01 2.50000000e-01] [9.22332921e-02 7.06790105e-01 7.50000000e-01] [9.22332921e-02 2.93209895e-01 2.50000000e-01] [9.07766708e-01 7.06790105e-01 7.50000000e-01] [3.48370259e-01 8.35507757e-01 8.91163113e-01] [6.51629741e-01 1.64492243e-01 3.91163113e-01] [6.51629741e-01 8.35507757e-01 6.08836887e-01] [3.48370259e-01 1.64492243e-01 1.08836887e-01] [8.48370259e-01 3.35507757e-01 8.91163113e-01] [1.51629741e-01 6.64492243e-01 3.91163113e-01] [1.51629741e-01 3.35507757e-01 6.08836887e-01] [8.48370259e-01 6.64492243e-01 1.08836887e-01] [6.51629741e-01 1.64492243e-01 1.08836887e-01] [3.48370259e-01 8.35507757e-01 6.08836887e-01] [3.48370259e-01 1.64492243e-01 3.91163113e-01] [6.51629741e-01 8.35507757e-01 8.91163113e-01] [1.51629741e-01 6.64492243e-01 1.08836887e-01] [8.48370259e-01 3.35507757e-01 6.08836887e-01] [8.48370259e-01 6.64492243e-01 3.91163113e-01] [1.51629741e-01 3.35507757e-01 8.91163113e-01] [9.04478291e-01 8.62589396e-02 8.91683497e-01] [9.55217089e-02 9.13741060e-01 3.91683497e-01] [9.55217089e-02 8.62589396e-02 6.08316503e-01] [9.04478291e-01 9.13741060e-01 1.08316503e-01] [4.04478291e-01 5.86258940e-01 8.91683497e-01] [5.95521709e-01 4.13741060e-01 3.91683497e-01] [5.95521709e-01 5.86258940e-01 6.08316503e-01] [4.04478291e-01 4.13741060e-01 1.08316503e-01] [9.55217089e-02 9.13741060e-01 1.08316503e-01] [9.04478291e-01 8.62589396e-02 6.08316503e-01] [9.04478291e-01 9.13741060e-01 3.91683497e-01] [9.55217089e-02 8.62589396e-02 8.91683497e-01] [5.95521709e-01 4.13741060e-01 1.08316503e-01] [4.04478291e-01 5.86258940e-01 6.08316503e-01] [4.04478291e-01 4.13741060e-01 3.91683497e-01] [5.95521709e-01 5.86258940e-01 8.91683497e-01]] cellpar = Cell([[12.248219307915665, 9.082884122410445e-37, 0.0], [-1.4103655883271658e-37, 8.800024947493183, 0.0], [0.0, 0.0, 16.836756881358024]]) forces = [[ 5.81430727e-10 -2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 -2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 -2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 -2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 2.05612572e-09 3.52618932e-09] [-5.81430727e-10 2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 -2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 -2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 -2.05612572e-09 3.52618932e-09] [ 5.81430727e-10 2.05612572e-09 -3.52618932e-09] [-5.81430727e-10 -2.05612572e-09 -3.52618932e-09] [ 3.94071216e-47 -2.45882101e-09 0.00000000e+00] [-3.94071216e-47 2.45882101e-09 0.00000000e+00] [ 3.94071216e-47 -2.45882101e-09 0.00000000e+00] [-3.94071216e-47 2.45882101e-09 0.00000000e+00] [ 4.85673391e-47 -3.03037595e-09 8.23799464e-11] [-4.85673391e-47 3.03037595e-09 8.23799464e-11] [ 4.85673391e-47 -3.03037595e-09 -8.23799464e-11] [-4.85673391e-47 3.03037595e-09 -8.23799464e-11] [ 4.85673391e-47 -3.03037595e-09 8.23799464e-11] [-4.85673391e-47 3.03037595e-09 8.23799464e-11] [ 4.85673391e-47 -3.03037595e-09 -8.23799464e-11] [-4.85673391e-47 3.03037595e-09 -8.23799464e-11] [-5.74284065e-47 3.58326532e-09 -8.62247335e-09] [ 5.74284065e-47 -3.58326532e-09 -8.62247335e-09] [-5.74284065e-47 3.58326532e-09 8.62247335e-09] [ 5.74284065e-47 -3.58326532e-09 8.62247335e-09] [-5.74284065e-47 3.58326532e-09 -8.62247335e-09] [ 5.74284065e-47 -3.58326532e-09 -8.62247335e-09] [-5.74284065e-47 3.58326532e-09 8.62247335e-09] [ 5.74284065e-47 -3.58326532e-09 8.62247335e-09] [-1.15279277e-46 7.19289040e-09 -2.54581871e-09] [ 1.15279277e-46 -7.19289040e-09 -2.54581871e-09] [-1.15279277e-46 7.19289040e-09 2.54581871e-09] [ 1.15279277e-46 -7.19289040e-09 2.54581871e-09] [-1.15279277e-46 7.19289040e-09 -2.54581871e-09] [ 1.15279277e-46 -7.19289040e-09 -2.54581871e-09] [-1.15279277e-46 7.19289040e-09 2.54581871e-09] [ 1.15279277e-46 -7.19289040e-09 2.54581871e-09] [-2.25151298e-09 -2.53012592e-09 0.00000000e+00] [ 2.25151298e-09 2.53012592e-09 0.00000000e+00] [ 2.25151298e-09 -2.53012592e-09 0.00000000e+00] [-2.25151298e-09 2.53012592e-09 -8.30116205e-31] [-2.25151298e-09 -2.53012592e-09 -4.15058102e-31] [ 2.25151298e-09 2.53012592e-09 -2.07529051e-31] [ 2.25151298e-09 -2.53012592e-09 0.00000000e+00] [-2.25151298e-09 2.53012592e-09 -6.22587153e-31] [-6.20103361e-09 -3.40851596e-10 0.00000000e+00] [ 6.20103361e-09 3.40851596e-10 2.07529051e-31] [ 6.20103361e-09 -3.40851596e-10 -4.15058102e-31] [-6.20103361e-09 3.40851596e-10 0.00000000e+00] [-6.20103361e-09 -3.40851596e-10 0.00000000e+00] [ 6.20103361e-09 3.40851596e-10 4.15058102e-31] [ 6.20103361e-09 -3.40851596e-10 -4.15058102e-31] [-6.20103361e-09 3.40851596e-10 0.00000000e+00] [-6.67030843e-09 -6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 -6.49621175e-09 5.69128077e-09] [-6.67030843e-09 6.49621175e-09 5.69128077e-09] [-6.67030843e-09 -6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 -6.49621175e-09 5.69128077e-09] [-6.67030843e-09 6.49621175e-09 5.69128077e-09] [ 6.67030843e-09 6.49621175e-09 5.69128077e-09] [-6.67030843e-09 -6.49621175e-09 5.69128077e-09] [-6.67030843e-09 6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 -6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 6.49621175e-09 5.69128077e-09] [-6.67030843e-09 -6.49621175e-09 5.69128077e-09] [-6.67030843e-09 6.49621175e-09 -5.69128077e-09] [ 6.67030843e-09 -6.49621175e-09 -5.69128077e-09] [-2.35651517e-09 -7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 -7.09398916e-10 1.69795660e-09] [-2.35651517e-09 7.09398916e-10 1.69795660e-09] [-2.35651517e-09 -7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 -7.09398916e-10 1.69795660e-09] [-2.35651517e-09 7.09398916e-10 1.69795660e-09] [ 2.35651517e-09 7.09398916e-10 1.69795660e-09] [-2.35651517e-09 -7.09398916e-10 1.69795660e-09] [-2.35651517e-09 7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 -7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 7.09398916e-10 1.69795660e-09] [-2.35651517e-09 -7.09398916e-10 1.69795660e-09] [-2.35651517e-09 7.09398916e-10 -1.69795660e-09] [ 2.35651517e-09 -7.09398916e-10 -1.69795660e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.13291084e-09 3.06483329e-46 1.66023241e-30] [-4.13291084e-09 5.42343410e-32 -8.30116205e-31] [ 4.13291084e-09 3.06483329e-46 1.66023241e-30] [-4.13291084e-09 -3.06483329e-46 0.00000000e+00] [-4.13291084e-09 -3.06483329e-46 0.00000000e+00] [ 4.13291084e-09 3.06483329e-46 -8.30116205e-31] [-4.13291084e-09 -3.06483329e-46 0.00000000e+00] [ 4.13291084e-09 3.06483329e-46 -1.66023241e-30] [ 1.08649456e-47 -6.77922043e-10 1.42925588e-09] [-1.08649456e-47 6.77922043e-10 1.42925588e-09] [ 1.08649456e-47 -6.77922043e-10 -1.42925588e-09] [-1.08649456e-47 6.77922043e-10 -1.42925588e-09] [ 1.08649456e-47 -6.77922043e-10 1.42925588e-09] [-7.54854795e-32 6.77922043e-10 1.42925588e-09] [ 1.08649456e-47 -6.77922043e-10 -1.42925588e-09] [-3.77427397e-32 6.77922043e-10 -1.42925588e-09] [ 8.88390716e-10 -4.78567599e-09 -4.15058102e-31] [-8.88390716e-10 4.78567599e-09 2.07529051e-31] [-8.88390716e-10 -4.78567599e-09 0.00000000e+00] [ 8.88390716e-10 4.78567599e-09 3.11293577e-31] [ 8.88390716e-10 -4.78567599e-09 -4.15058102e-31] [-8.88390716e-10 4.78567599e-09 4.15058102e-31] [-8.88390716e-10 -4.78567599e-09 0.00000000e+00] [ 8.88390716e-10 4.78567599e-09 4.15058102e-31] [ 9.83162501e-10 -7.48388585e-10 3.11413968e-09] [-9.83162501e-10 7.48388585e-10 3.11413968e-09] [-9.83162501e-10 -7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 -7.48388585e-10 3.11413968e-09] [-9.83162501e-10 7.48388585e-10 3.11413968e-09] [-9.83162501e-10 -7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 7.48388585e-10 -3.11413968e-09] [-9.83162501e-10 7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 -7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 7.48388585e-10 3.11413968e-09] [-9.83162501e-10 -7.48388585e-10 3.11413968e-09] [-9.83162501e-10 7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 -7.48388585e-10 -3.11413968e-09] [ 9.83162501e-10 7.48388585e-10 3.11413968e-09] [-9.83162501e-10 -7.48388585e-10 3.11413968e-09] [ 1.86749594e-09 -8.07063195e-10 2.80419866e-10] [-1.86749594e-09 8.07063195e-10 2.80419866e-10] [-1.86749594e-09 -8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 -8.07063195e-10 2.80419866e-10] [-1.86749594e-09 8.07063195e-10 2.80419866e-10] [-1.86749594e-09 -8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 8.07063195e-10 -2.80419866e-10] [-1.86749594e-09 8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 -8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 8.07063195e-10 2.80419866e-10] [-1.86749594e-09 -8.07063195e-10 2.80419866e-10] [-1.86749594e-09 8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 -8.07063195e-10 -2.80419866e-10] [ 1.86749594e-09 8.07063195e-10 2.80419866e-10] [-1.86749594e-09 -8.07063195e-10 2.80419866e-10]] stress = [ 8.96022616e-11 8.20269883e-11 1.38342322e-10 0.00000000e+00 0.00000000e+00 -9.14857788e-34] energy per atom = -1.7351687937999911 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0