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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 12:30:55 -1952.009503 18.893806 BFGS: 1 12:30:56 -1955.169225 18.904610 BFGS: 2 12:30:57 -1958.223765 18.912164 BFGS: 3 12:30:58 -1961.224344 18.919392 BFGS: 4 12:30:59 -1964.190740 18.923261 BFGS: 5 12:31:00 -1967.133342 18.925747 BFGS: 6 12:31:01 -1970.056342 18.927271 BFGS: 7 12:31:02 -1972.963468 18.930357 BFGS: 8 12:31:03 -1975.856706 18.931569 BFGS: 9 12:31:04 -1978.738217 18.932952 BFGS: 10 12:31:05 -1981.608570 18.931902 BFGS: 11 12:31:06 -1984.469343 18.930486 BFGS: 12 12:31:07 -1987.321249 18.928733 BFGS: 13 12:31:07 -1990.164948 18.927914 BFGS: 14 12:31:08 -1993.000992 18.925586 BFGS: 15 12:31:09 -1995.829912 18.922998 BFGS: 16 12:31:10 -1998.652374 18.921901 BFGS: 17 12:31:11 -2001.470075 18.920711 BFGS: 18 12:31:12 -2004.281917 18.917588 BFGS: 19 12:31:13 -2007.088257 18.914235 BFGS: 20 12:31:14 -2009.889551 18.911548 BFGS: 21 12:31:14 -2012.686718 18.908730 BFGS: 22 12:31:15 -2015.479281 18.904782 BFGS: 23 12:31:16 -2018.267611 18.900625 BFGS: 24 12:31:17 -2021.052025 18.896492 BFGS: 25 12:31:18 -2023.833286 18.893153 BFGS: 26 12:31:19 -2026.611681 18.888383 BFGS: 27 12:31:20 -2029.386933 18.885244 BFGS: 28 12:31:21 -2032.158770 18.881913 BFGS: 29 12:31:22 -2034.927756 18.876584 BFGS: 30 12:31:23 -2037.694088 18.871036 BFGS: 31 12:31:24 -2040.457923 18.865266 BFGS: 32 12:31:25 -2043.219402 18.859267 BFGS: 33 12:31:26 -2045.978653 18.853035 BFGS: 34 12:31:27 -2048.736086 18.849507 BFGS: 35 12:31:28 -2051.491853 18.842974 BFGS: 36 12:31:29 -2054.246639 18.838178 BFGS: 37 12:31:30 -2057.000219 18.830872 BFGS: 38 12:31:32 -2059.752210 18.823365 BFGS: 39 12:31:33 -2062.502766 18.818199 BFGS: 40 12:31:34 -2065.252330 18.813895 BFGS: 41 12:31:35 -2067.999600 18.805562 BFGS: 42 12:31:36 -2070.745846 18.799702 BFGS: 43 12:31:37 -2073.490750 18.792818 BFGS: 44 12:31:38 -2076.233884 18.783675 BFGS: 45 12:31:39 -2078.975620 18.774200 BFGS: 46 12:31:39 -2081.716240 18.765938 BFGS: 47 12:31:40 -2084.456572 18.755830 BFGS: 48 12:31:41 -2087.195567 18.745375 BFGS: 49 12:31:41 -2089.933266 18.734558 BFGS: 50 12:31:42 -2092.669831 18.725027 BFGS: 51 12:31:43 -2095.404767 18.713496 BFGS: 52 12:31:44 -2098.138777 18.703294 BFGS: 53 12:31:44 -2100.871434 18.691566 BFGS: 54 12:31:45 -2103.603522 18.678956 BFGS: 55 12:31:46 -2106.334120 18.665901 BFGS: 56 12:31:46 -2109.063415 18.656038 BFGS: 57 12:31:47 -2111.791403 18.644095 BFGS: 58 12:31:48 -2114.517763 18.629829 BFGS: 59 12:31:49 -2117.242687 18.616394 BFGS: 60 12:31:49 -2119.966606 18.604063 BFGS: 61 12:31:50 -2122.689667 18.588551 BFGS: 62 12:31:51 -2125.411061 18.572549 BFGS: 63 12:31:51 -2128.130881 18.556567 BFGS: 64 12:31:52 -2130.850134 18.542063 BFGS: 65 12:31:53 -2133.568115 18.525973 BFGS: 66 12:31:53 -2136.284291 18.509160 BFGS: 67 12:31:54 -2138.999284 18.495714 BFGS: 68 12:31:55 -2141.712657 18.478876 BFGS: 69 12:31:56 -2144.424133 18.460799 BFGS: 70 12:31:56 -2147.133581 18.441096 BFGS: 71 12:31:57 -2149.841024 18.420851 BFGS: 72 12:31:58 -2152.546438 18.401814 BFGS: 73 12:31:59 -2155.249691 18.380485 BFGS: 74 12:31:59 -2157.950943 18.360786 BFGS: 75 12:32:00 -2160.650395 18.338381 BFGS: 76 12:32:01 -2163.347612 18.315857 BFGS: 77 12:32:01 -2166.042806 18.292390 BFGS: 78 12:32:02 -2168.735654 18.269955 BFGS: 79 12:32:03 -2171.425726 18.247262 BFGS: 80 12:32:04 -2174.113132 18.223118 BFGS: 81 12:32:04 -2176.798278 18.197500 BFGS: 82 12:32:05 -2179.480991 18.175334 BFGS: 83 12:32:06 -2182.161596 18.148559 BFGS: 84 12:32:06 -2184.839374 18.124045 BFGS: 85 12:32:07 -2187.513988 18.096146 BFGS: 86 12:32:08 -2190.185692 18.071498 BFGS: 87 12:32:08 -2192.853885 18.042430 BFGS: 88 12:32:09 -2195.519009 18.014975 BFGS: 89 12:32:10 -2198.181276 17.984641 BFGS: 90 12:32:11 -2200.840348 17.955740 BFGS: 91 12:32:11 -2203.495601 17.924312 BFGS: 92 12:32:12 -2206.147237 17.892280 BFGS: 93 12:32:13 -2208.795193 17.859635 BFGS: 94 12:32:14 -2211.439392 17.826376 BFGS: 95 12:32:14 -2214.079863 17.792589 BFGS: 96 12:32:15 -2216.717207 17.758154 BFGS: 97 12:32:16 -2219.350603 17.723990 BFGS: 98 12:32:17 -2221.980560 17.692609 BFGS: 99 12:32:17 -2224.602835 17.656433 BFGS: 100 12:32:18 -2227.217728 17.622019 BFGS: 101 12:32:19 -2229.824428 17.584594 BFGS: 102 12:32:20 -2232.423399 17.546533 BFGS: 103 12:32:20 -2235.014633 17.510230 BFGS: 104 12:32:21 -2237.597773 17.471081 BFGS: 105 12:32:22 -2240.172818 17.431354 BFGS: 106 12:32:23 -2242.739878 17.392593 BFGS: 107 12:32:23 -2245.299178 17.351589 BFGS: 108 12:32:24 -2247.850227 17.310099 BFGS: 109 12:32:25 -2250.393319 17.271679 BFGS: 110 12:32:26 -2252.929614 17.229017 BFGS: 111 12:32:27 -2255.457894 17.187404 BFGS: 112 12:32:27 -2257.978605 17.143543 BFGS: 113 12:32:28 -2260.491175 17.102822 BFGS: 114 12:32:29 -2262.996788 17.057676 BFGS: 115 12:32:30 -2265.493872 17.011959 BFGS: 116 12:32:30 -2267.982370 16.965672 BFGS: 117 12:32:31 -2270.462564 16.922059 BFGS: 118 12:32:32 -2272.933986 16.874390 BFGS: 119 12:32:33 -2275.396203 16.826371 BFGS: 120 12:32:34 -2277.849832 16.777634 BFGS: 121 12:32:35 -2280.294595 16.730676 BFGS: 122 12:32:36 -2282.731712 16.683101 BFGS: 123 12:32:37 -2285.159423 16.632566 BFGS: 124 12:32:37 -2287.578321 16.585347 BFGS: 125 12:32:38 -2289.990065 16.535088 BFGS: 126 12:32:39 -2292.393121 16.483301 BFGS: 127 12:32:40 -2294.785818 16.430462 BFGS: 128 12:32:41 -2297.169521 16.376923 BFGS: 129 12:32:42 -2299.544243 16.326413 BFGS: 130 12:32:43 -2301.911122 16.273296 BFGS: 131 12:32:43 -2304.269460 16.217855 BFGS: 132 12:32:44 -2306.618642 16.163312 BFGS: 133 12:32:45 -2308.958816 16.106573 BFGS: 134 12:32:46 -2311.289563 16.050329 BFGS: 135 12:32:47 -2313.611213 15.992325 BFGS: 136 12:32:47 -2315.923280 15.933646 BFGS: 137 12:32:48 -2318.225785 15.876189 BFGS: 138 12:32:49 -2320.519443 15.817217 BFGS: 139 12:32:49 -2322.802622 15.756680 BFGS: 140 12:32:50 -2325.076249 15.695566 BFGS: 141 12:32:51 -2327.338683 15.635900 BFGS: 142 12:32:52 -2329.592537 15.573250 BFGS: 143 12:32:52 -2331.836124 15.510014 BFGS: 144 12:32:53 -2334.069804 15.446154 BFGS: 145 12:32:54 -2336.291780 15.382052 BFGS: 146 12:32:55 -2338.502588 15.316821 BFGS: 147 12:32:55 -2340.702910 15.250908 BFGS: 148 12:32:56 -2342.892957 15.184188 BFGS: 149 12:32:57 -2345.072256 15.116913 BFGS: 150 12:32:58 -2347.241262 15.050395 BFGS: 151 12:32:59 -2349.399912 14.983862 BFGS: 152 12:33:00 -2351.549043 14.914150 BFGS: 153 12:33:00 -2353.687046 14.845986 BFGS: 154 12:33:01 -2355.815054 14.774899 BFGS: 155 12:33:02 -2357.930386 14.703401 BFGS: 156 12:33:03 -2360.035079 14.630813 BFGS: 157 12:33:04 -2362.127971 14.557922 BFGS: 158 12:33:05 -2364.210237 14.485267 BFGS: 159 12:33:05 -2366.280786 14.412286 BFGS: 160 12:33:06 -2368.340754 14.336633 BFGS: 161 12:33:07 -2370.388397 14.260815 BFGS: 162 12:33:08 -2372.425231 14.183699 BFGS: 163 12:33:09 -2374.448450 14.108224 BFGS: 164 12:33:09 -2376.460956 14.029465 BFGS: 165 12:33:10 -2378.460906 13.950627 BFGS: 166 12:33:11 -2380.448273 13.870914 BFGS: 167 12:33:12 -2382.421967 13.792328 BFGS: 168 12:33:12 -2384.384567 13.710671 BFGS: 169 12:33:13 -2386.334409 13.628648 BFGS: 170 12:33:14 -2388.272357 13.545375 BFGS: 171 12:33:14 -2390.197361 13.461703 BFGS: 172 12:33:15 -2392.110186 13.376805 BFGS: 173 12:33:16 -2394.009884 13.291470 BFGS: 174 12:33:17 -2395.897280 13.206579 BFGS: 175 12:33:18 -2397.771598 13.119979 BFGS: 176 12:33:18 -2399.632438 13.033488 BFGS: 177 12:33:19 -2401.480604 12.946453 BFGS: 178 12:33:20 -2403.314859 12.856478 BFGS: 179 12:33:21 -2405.135174 12.766256 BFGS: 180 12:33:21 -2406.942382 12.674652 BFGS: 181 12:33:22 -2408.735572 12.582633 BFGS: 182 12:33:23 -2410.515512 12.490228 BFGS: 183 12:33:23 -2412.280777 12.396568 BFGS: 184 12:33:24 -2414.032613 12.303208 BFGS: 185 12:33:25 -2415.770634 12.207795 BFGS: 186 12:33:26 -2417.494947 12.111601 BFGS: 187 12:33:27 -2419.203944 12.020517 BFGS: 188 12:33:27 -2420.899828 11.923969 BFGS: 189 12:33:28 -2422.581748 11.825267 BFGS: 190 12:33:29 -2424.248772 11.726297 BFGS: 191 12:33:30 -2425.900885 11.625340 BFGS: 192 12:33:30 -2427.538363 11.523141 BFGS: 193 12:33:31 -2429.160480 11.420312 BFGS: 194 12:33:32 -2430.767736 11.316226 BFGS: 195 12:33:33 -2432.359385 11.211549 BFGS: 196 12:33:34 -2433.935980 11.105554 BFGS: 197 12:33:35 -2435.496773 11.000424 BFGS: 198 12:33:35 -2437.042579 10.894179 BFGS: 199 12:33:36 -2438.571980 10.787905 BFGS: 200 12:33:37 -2440.085763 10.678310 BFGS: 201 12:33:38 -2441.583413 10.567961 BFGS: 202 12:33:39 -2443.065498 10.457254 BFGS: 203 12:33:40 -2444.531046 10.345784 BFGS: 204 12:33:40 -2445.980022 10.232160 BFGS: 205 12:33:41 -2447.412248 10.117867 BFGS: 206 12:33:42 -2448.828368 10.004169 BFGS: 207 12:33:43 -2450.227983 9.887818 BFGS: 208 12:33:44 -2451.611186 9.770062 BFGS: 209 12:33:44 -2452.977238 9.654644 BFGS: 210 12:33:45 -2454.327051 9.534847 BFGS: 211 12:33:46 -2455.659287 9.414410 BFGS: 212 12:33:47 -2456.974622 9.292349 BFGS: 213 12:33:48 -2458.272078 9.169794 BFGS: 214 12:33:48 -2459.552318 9.045553 BFGS: 215 12:33:49 -2460.814398 8.920848 BFGS: 216 12:33:50 -2462.058948 8.794414 BFGS: 217 12:33:51 -2463.285063 8.667533 BFGS: 218 12:33:52 -2464.493418 8.540661 BFGS: 219 12:33:52 -2465.683463 8.411531 BFGS: 220 12:33:53 -2466.855331 8.280596 BFGS: 221 12:33:54 -2468.008172 8.149253 BFGS: 222 12:33:55 -2469.142702 8.017477 BFGS: 223 12:33:56 -2470.257994 7.883963 BFGS: 224 12:33:57 -2471.354723 7.751847 BFGS: 225 12:33:57 -2472.432452 7.615982 BFGS: 226 12:33:58 -2473.491078 7.477837 BFGS: 227 12:33:59 -2474.529664 7.339866 BFGS: 228 12:34:00 -2475.548939 7.199237 BFGS: 229 12:34:01 -2476.547860 7.061130 BFGS: 230 12:34:02 -2477.527806 6.917868 BFGS: 231 12:34:03 -2478.486958 6.775538 BFGS: 232 12:34:04 -2479.426291 6.629530 BFGS: 233 12:34:05 -2480.344543 6.487894 BFGS: 234 12:34:06 -2481.243430 6.341031 BFGS: 235 12:34:07 -2482.121228 6.195779 BFGS: 236 12:34:08 -2482.978793 6.044460 BFGS: 237 12:34:09 -2483.814639 5.895594 BFGS: 238 12:34:10 -2484.629481 5.741959 BFGS: 239 12:34:11 -2485.421762 5.590154 BFGS: 240 12:34:12 -2486.192643 5.434754 BFGS: 241 12:34:13 -2486.941596 5.279707 BFGS: 242 12:34:14 -2487.668582 5.122245 BFGS: 243 12:34:15 -2488.373431 4.964194 BFGS: 244 12:34:16 -2489.056032 4.806215 BFGS: 245 12:34:17 -2489.716453 4.646017 BFGS: 246 12:34:17 -2490.354096 4.483850 BFGS: 247 12:34:18 -2490.969039 4.319936 BFGS: 248 12:34:19 -2491.560706 4.155451 BFGS: 249 12:34:20 -2492.129487 3.990496 BFGS: 250 12:34:21 -2492.675048 3.825661 BFGS: 251 12:34:21 -2493.197487 3.655855 BFGS: 252 12:34:22 -2493.695886 3.486176 BFGS: 253 12:34:23 -2494.170559 3.313699 BFGS: 254 12:34:24 -2494.620887 3.141298 BFGS: 255 12:34:24 -2495.047089 2.966150 BFGS: 256 12:34:25 -2495.448642 2.790894 BFGS: 257 12:34:26 -2495.825701 2.615356 BFGS: 258 12:34:27 -2496.178031 2.438934 BFGS: 259 12:34:27 -2496.505471 2.260600 BFGS: 260 12:34:28 -2496.807917 2.084317 BFGS: 261 12:34:29 -2497.085180 1.906612 BFGS: 262 12:34:29 -2497.336782 1.727160 BFGS: 263 12:34:30 -2497.562535 1.540704 BFGS: 264 12:34:31 -2497.762562 1.359044 BFGS: 265 12:34:32 -2497.936589 1.168984 BFGS: 266 12:34:33 -2498.084472 0.984541 BFGS: 267 12:34:33 -2498.205772 0.791433 BFGS: 268 12:34:34 -2498.300560 0.604202 BFGS: 269 12:34:35 -2498.368504 0.407660 BFGS: 270 12:34:35 -2498.409601 0.219215 BFGS: 271 12:34:36 -2498.423378 0.095470 BFGS: 272 12:34:37 -2498.423673 0.051840 BFGS: 273 12:34:38 -2498.424010 0.014950 BFGS: 274 12:34:39 -2498.424017 0.014483 BFGS: 275 12:34:39 -2498.424025 0.014006 BFGS: 276 12:34:40 -2498.424082 0.018577 BFGS: 277 12:34:41 -2498.424118 0.018153 BFGS: 278 12:34:41 -2498.424135 0.007685 BFGS: 279 12:34:42 -2498.424138 0.002316 BFGS: 280 12:34:43 -2498.424138 0.002106 BFGS: 281 12:34:43 -2498.424139 0.002291 BFGS: 282 12:34:44 -2498.424139 0.001031 BFGS: 283 12:34:45 -2498.424139 0.000159 BFGS: 284 12:34:46 -2498.424139 0.000031 BFGS: 285 12:34:47 -2498.424139 0.000021 BFGS: 286 12:34:47 -2498.424139 0.000010 BFGS: 287 12:34:48 -2498.424139 0.000004 BFGS: 288 12:34:49 -2498.424139 0.000001 BFGS: 289 12:34:50 -2498.424139 0.000000 BFGS: 290 12:34:51 -2498.424139 0.000000 BFGS: 291 12:34:52 -2498.424139 0.000000 Minimization converged after 291 steps. Maximum force component: 4.118140213741531e-09 eV/Angstrom Maximum stress component: 1.1348457465971143e-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', '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 1.60810604e-32 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 6.52882662e-01] [5.54030201e-17 1.10806040e-16 8.47117338e-01] [6.66666667e-01 3.33333333e-01 9.86215996e-01] [6.66666667e-01 3.33333333e-01 1.80450671e-01] [3.33333333e-01 6.66666667e-01 3.19549329e-01] [3.33333333e-01 6.66666667e-01 5.13784004e-01] [5.12225528e-17 1.76459974e-16 3.47117338e-01] [1.02509137e-17 2.05018274e-17 1.52882662e-01] [6.66666667e-01 3.33333333e-01 6.80450671e-01] [6.66666667e-01 3.33333333e-01 4.86215996e-01] [3.33333333e-01 6.66666667e-01 1.37840044e-02] [3.33333333e-01 6.66666667e-01 8.19549329e-01] [3.11721341e-01 3.28269669e-17 2.50000000e-01] [1.00000000e+00 3.11721341e-01 2.50000000e-01] [6.88278659e-01 6.88278659e-01 2.50000000e-01] [9.78388008e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.45054675e-01 5.83333333e-01] [3.54945325e-01 2.16119919e-02 5.83333333e-01] [6.45054675e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.78388008e-01 9.16666667e-01] [2.16119919e-02 3.54945325e-01 9.16666667e-01] [6.88278659e-01 9.84809007e-17 7.50000000e-01] [1.00000000e+00 6.88278659e-01 7.50000000e-01] [3.11721341e-01 3.11721341e-01 7.50000000e-01] [3.54945325e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 2.16119919e-02 8.33333333e-02] [9.78388008e-01 6.45054675e-01 8.33333333e-02] [2.16119919e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 3.54945325e-01 4.16666667e-01] [6.45054675e-01 9.78388008e-01 4.16666667e-01] [4.71089461e-17 9.42178923e-17 7.17388213e-01] [7.54029621e-17 3.70899753e-17 7.82611787e-01] [6.66666667e-01 3.33333333e-01 5.07215464e-02] [6.66666667e-01 3.33333333e-01 1.15945120e-01] [3.33333333e-01 6.66666667e-01 3.84054880e-01] [3.33333333e-01 6.66666667e-01 4.49278454e-01] [1.85449876e-17 3.70899753e-17 2.82611787e-01] [1.42819792e-17 2.85639585e-17 2.17388213e-01] [6.66666667e-01 3.33333333e-01 6.15945120e-01] [6.66666667e-01 3.33333333e-01 5.50721546e-01] [3.33333333e-01 6.66666667e-01 9.49278454e-01] [3.33333333e-01 6.66666667e-01 8.84054880e-01] [4.71864087e-17 5.73653833e-17 4.31638366e-01] [4.14427523e-18 8.28855046e-18 6.83616336e-02] [6.66666667e-01 3.33333333e-01 7.64971700e-01] [6.66666667e-01 3.33333333e-01 4.01694967e-01] [3.33333333e-01 6.66666667e-01 9.83050331e-02] [3.33333333e-01 6.66666667e-01 7.35028300e-01] [6.56177417e-17 2.05250352e-16 5.68361634e-01] [1.75225608e-16 1.23019317e-16 9.31638366e-01] [6.66666667e-01 3.33333333e-01 9.01694967e-01] [6.66666667e-01 3.33333333e-01 2.64971700e-01] [3.33333333e-01 6.66666667e-01 2.35028300e-01] [3.33333333e-01 6.66666667e-01 5.98305033e-01] [6.56812035e-01 9.72747305e-01 4.82362425e-01] [2.72526948e-02 6.84064730e-01 4.82362425e-01] [3.15935270e-01 3.43187965e-01 4.82362425e-01] [9.72747305e-01 6.56812035e-01 1.76375755e-02] [6.84064730e-01 2.72526948e-02 1.76375755e-02] [3.43187965e-01 3.15935270e-01 1.76375755e-02] [3.23478702e-01 3.06080639e-01 8.15695758e-01] [6.93919361e-01 1.73980633e-02 8.15695758e-01] [9.82601937e-01 6.76521298e-01 8.15695758e-01] [6.39413972e-01 9.90145368e-01 3.50970909e-01] [3.50731397e-01 3.60586028e-01 3.50970909e-01] [9.85463154e-03 6.49268603e-01 3.50970909e-01] [9.90145368e-01 6.39413972e-01 1.49029091e-01] [3.60586028e-01 3.50731397e-01 1.49029091e-01] [6.49268603e-01 9.85463154e-03 1.49029091e-01] [3.06080639e-01 3.23478702e-01 6.84304242e-01] [1.73980633e-02 6.93919361e-01 6.84304242e-01] [6.76521298e-01 9.82601937e-01 6.84304242e-01] [3.43187965e-01 2.72526948e-02 5.17637575e-01] [9.72747305e-01 3.15935270e-01 5.17637575e-01] [6.84064730e-01 6.56812035e-01 5.17637575e-01] [2.72526948e-02 3.43187965e-01 9.82362425e-01] [3.15935270e-01 9.72747305e-01 9.82362425e-01] [6.56812035e-01 6.84064730e-01 9.82362425e-01] [9.85463154e-03 3.60586028e-01 8.50970909e-01] [6.39413972e-01 6.49268603e-01 8.50970909e-01] [3.50731397e-01 9.90145368e-01 8.50970909e-01] [6.93919361e-01 6.76521298e-01 3.15695758e-01] [9.82601937e-01 3.06080639e-01 3.15695758e-01] [3.23478702e-01 1.73980633e-02 3.15695758e-01] [6.76521298e-01 6.93919361e-01 1.84304242e-01] [3.06080639e-01 9.82601937e-01 1.84304242e-01] [1.73980633e-02 3.23478702e-01 1.84304242e-01] [3.60586028e-01 9.85463154e-03 6.49029091e-01] [6.49268603e-01 6.39413972e-01 6.49029091e-01] [9.90145368e-01 3.50731397e-01 6.49029091e-01] [6.76839454e-01 6.25848925e-01 4.49459957e-01] [3.74151075e-01 5.09905291e-02 4.49459957e-01] [9.49009471e-01 3.23160546e-01 4.49459957e-01] [6.25848925e-01 6.76839454e-01 5.05400428e-02] [5.09905291e-02 3.74151075e-01 5.05400428e-02] [3.23160546e-01 9.49009471e-01 5.05400428e-02] [3.43506120e-01 9.59182258e-01 7.82793290e-01] [4.08177420e-02 3.84323862e-01 7.82793290e-01] [6.15676138e-01 6.56493880e-01 7.82793290e-01] [2.92515591e-01 1.01727871e-02 3.83873376e-01] [7.17657196e-01 7.07484409e-01 3.83873376e-01] [9.89827213e-01 2.82342804e-01 3.83873376e-01] [1.01727871e-02 2.92515591e-01 1.16126624e-01] [7.07484409e-01 7.17657196e-01 1.16126624e-01] [2.82342804e-01 9.89827213e-01 1.16126624e-01] [9.59182258e-01 3.43506120e-01 7.17206710e-01] [3.84323862e-01 4.08177420e-02 7.17206710e-01] [6.56493880e-01 6.15676138e-01 7.17206710e-01] [3.23160546e-01 3.74151075e-01 5.50540043e-01] [6.25848925e-01 9.49009471e-01 5.50540043e-01] [5.09905291e-02 6.76839454e-01 5.50540043e-01] [3.74151075e-01 3.23160546e-01 9.49459957e-01] [9.49009471e-01 6.25848925e-01 9.49459957e-01] [6.76839454e-01 5.09905291e-02 9.49459957e-01] [9.89827213e-01 7.07484409e-01 8.83873376e-01] [2.92515591e-01 2.82342804e-01 8.83873376e-01] [7.17657196e-01 1.01727871e-02 8.83873376e-01] [4.08177420e-02 6.56493880e-01 2.82793290e-01] [6.15676138e-01 9.59182258e-01 2.82793290e-01] [3.43506120e-01 3.84323862e-01 2.82793290e-01] [6.56493880e-01 4.08177420e-02 2.17206710e-01] [9.59182258e-01 6.15676138e-01 2.17206710e-01] [3.84323862e-01 3.43506120e-01 2.17206710e-01] [7.07484409e-01 9.89827213e-01 6.16126624e-01] [2.82342804e-01 2.92515591e-01 6.16126624e-01] [1.01727871e-02 7.17657196e-01 6.16126624e-01]] cellpar = Cell([[7.0455877138322585, 6.516959759750786e-17, 2.6912228810691384e-16], [-3.5227938569161292, 6.101657944770176, 1.8050725456521244e-15], [1.4677602527470454e-15, 1.1415716489578374e-14, 38.15227890235465]]) forces = [[ 2.05841543e-45 1.60096221e-44 5.35054956e-29] [-4.94043440e-30 8.55708339e-30 5.35054956e-29] [-2.50869381e-45 -1.95117270e-44 -6.52098228e-29] [-8.64576020e-30 1.28356251e-29 -5.35054956e-29] [ 2.05841543e-45 1.60096221e-44 5.35054956e-29] [-9.88086880e-30 1.71141668e-29 5.35054956e-29] [ 1.87263186e-26 1.45776321e-25 4.87196652e-10] [-1.87466979e-26 -1.45776321e-25 -4.87196652e-10] [ 1.87331117e-26 1.45776321e-25 4.87196652e-10] [-1.87429926e-26 -1.45776321e-25 -4.87196652e-10] [ 1.87232309e-26 1.45776321e-25 4.87196652e-10] [-1.87429926e-26 -1.45776321e-25 -4.87196652e-10] [-1.87429926e-26 -1.45759207e-25 -4.87196652e-10] [ 1.87825161e-26 1.45776321e-25 4.87196652e-10] [-1.87602841e-26 -1.45742093e-25 -4.87196652e-10] [ 1.87652246e-26 1.45780599e-25 4.87196652e-10] [-1.87528735e-26 -1.45759207e-25 -4.87196652e-10] [ 1.87825161e-26 1.45776321e-25 4.87196652e-10] [-3.99597418e-09 -3.69551587e-26 -1.52782486e-25] [ 1.99798709e-09 -3.46061515e-09 -1.02367097e-24] [ 1.99798709e-09 3.46061515e-09 1.17639368e-24] [-3.99597418e-09 -3.69615765e-26 -1.52421323e-25] [ 1.99798709e-09 -3.46061515e-09 -1.02355058e-24] [ 1.99798709e-09 3.46061515e-09 1.17650696e-24] [-3.99597418e-09 -3.69530194e-26 -1.52789174e-25] [ 1.99798709e-09 -3.46061515e-09 -1.02368100e-24] [ 1.99798709e-09 3.46061515e-09 1.17639660e-24] [ 3.99597418e-09 3.69615765e-26 1.52849367e-25] [-1.99798709e-09 3.46061515e-09 1.02367097e-24] [-1.99798709e-09 -3.46061515e-09 -1.17629293e-24] [ 3.99597418e-09 3.69776210e-26 1.53036637e-25] [-1.99798709e-09 3.46061515e-09 1.02363084e-24] [-1.99798709e-09 -3.46061515e-09 -1.17610567e-24] [ 3.99597418e-09 3.69615765e-26 1.52846023e-25] [-1.99798709e-09 3.46061515e-09 1.02367097e-24] [-1.99798709e-09 -3.46061515e-09 -1.17628625e-24] [-1.33399727e-25 -1.03741173e-24 -3.46714534e-09] [ 1.33399727e-25 1.03741173e-24 3.46714534e-09] [-1.33399727e-25 -1.03741173e-24 -3.46714534e-09] [ 1.33397257e-25 1.03741601e-24 3.46714534e-09] [-1.33414548e-25 -1.03740318e-24 -3.46714534e-09] [ 1.33407138e-25 1.03741601e-24 3.46714534e-09] [ 1.33419489e-25 1.03739462e-24 3.46714534e-09] [-1.33414548e-25 -1.03742029e-24 -3.46714534e-09] [ 1.33389846e-25 1.03741173e-24 3.46714534e-09] [-1.33384906e-25 -1.03740318e-24 -3.46714534e-09] [ 1.33409608e-25 1.03741173e-24 3.46714534e-09] [-1.33384906e-25 -1.03742029e-24 -3.46714534e-09] [ 1.43832796e-26 1.12021725e-25 3.74385972e-10] [-1.44326839e-26 -1.12038840e-25 -3.74385972e-10] [ 1.43981009e-26 1.12021725e-25 3.74385972e-10] [-1.44153924e-26 -1.12043118e-25 -3.74385972e-10] [ 1.43931604e-26 1.12021725e-25 3.74385972e-10] [-1.44079817e-26 -1.12030282e-25 -3.74385972e-10] [-1.43919253e-26 -1.12023865e-25 -3.74385972e-10] [ 1.43981009e-26 1.12030282e-25 3.74385972e-10] [-1.43758689e-26 -1.12008890e-25 -3.74385972e-10] [ 1.43981009e-26 1.12030282e-25 3.74385972e-10] [-1.43882200e-26 -1.12013168e-25 -3.74385972e-10] [ 1.43919253e-26 1.12032422e-25 3.74385972e-10] [ 4.11814021e-09 4.58569490e-10 -1.42717308e-09] [-2.45620293e-09 3.33712930e-09 -1.42717308e-09] [-1.66193728e-09 -3.79569879e-09 -1.42717308e-09] [-1.66193728e-09 3.79569879e-09 1.42717308e-09] [ 4.11814021e-09 -4.58569490e-10 1.42717308e-09] [-2.45620293e-09 -3.33712930e-09 1.42717308e-09] [ 4.11814021e-09 4.58569490e-10 -1.42717308e-09] [-2.45620293e-09 3.33712930e-09 -1.42717308e-09] [-1.66193728e-09 -3.79569879e-09 -1.42717308e-09] [-1.66193728e-09 3.79569879e-09 1.42717308e-09] [ 4.11814021e-09 -4.58569490e-10 1.42717308e-09] [-2.45620293e-09 -3.33712930e-09 1.42717308e-09] [ 4.11814021e-09 4.58569490e-10 -1.42717308e-09] [-2.45620293e-09 3.33712930e-09 -1.42717308e-09] [-1.66193728e-09 -3.79569879e-09 -1.42717308e-09] [-1.66193728e-09 3.79569879e-09 1.42717308e-09] [ 4.11814021e-09 -4.58569490e-10 1.42717308e-09] [-2.45620293e-09 -3.33712930e-09 1.42717308e-09] [-4.11814021e-09 -4.58569490e-10 1.42717308e-09] [ 2.45620293e-09 -3.33712930e-09 1.42717308e-09] [ 1.66193728e-09 3.79569879e-09 1.42717308e-09] [ 1.66193728e-09 -3.79569879e-09 -1.42717308e-09] [-4.11814021e-09 4.58569490e-10 -1.42717308e-09] [ 2.45620293e-09 3.33712930e-09 -1.42717308e-09] [-4.11814021e-09 -4.58569490e-10 1.42717308e-09] [ 2.45620293e-09 -3.33712930e-09 1.42717308e-09] [ 1.66193728e-09 3.79569879e-09 1.42717308e-09] [ 1.66193728e-09 -3.79569879e-09 -1.42717308e-09] [-4.11814021e-09 4.58569490e-10 -1.42717308e-09] [ 2.45620293e-09 3.33712930e-09 -1.42717308e-09] [-4.11814021e-09 -4.58569490e-10 1.42717308e-09] [ 2.45620293e-09 -3.33712930e-09 1.42717308e-09] [ 1.66193728e-09 3.79569879e-09 1.42717308e-09] [ 1.66193728e-09 -3.79569879e-09 -1.42717308e-09] [-4.11814021e-09 4.58569490e-10 -1.42717308e-09] [ 2.45620293e-09 3.33712930e-09 -1.42717308e-09] [-3.78358717e-09 8.13656679e-10 -9.66990393e-10] [ 1.18714623e-09 -3.68351095e-09 -9.66990393e-10] [ 2.59644094e-09 2.86985427e-09 -9.66990393e-10] [ 2.59644094e-09 -2.86985427e-09 9.66990393e-10] [-3.78358717e-09 -8.13656679e-10 9.66990393e-10] [ 1.18714623e-09 3.68351095e-09 9.66990393e-10] [-3.78358717e-09 8.13656679e-10 -9.66990393e-10] [ 1.18714623e-09 -3.68351095e-09 -9.66990393e-10] [ 2.59644094e-09 2.86985427e-09 -9.66990393e-10] [ 2.59644094e-09 -2.86985427e-09 9.66990393e-10] [-3.78358717e-09 -8.13656679e-10 9.66990393e-10] [ 1.18714623e-09 3.68351095e-09 9.66990393e-10] [-3.78358717e-09 8.13656679e-10 -9.66990393e-10] [ 1.18714623e-09 -3.68351095e-09 -9.66990393e-10] [ 2.59644094e-09 2.86985427e-09 -9.66990393e-10] [ 2.59644094e-09 -2.86985427e-09 9.66990393e-10] [-3.78358717e-09 -8.13656679e-10 9.66990393e-10] [ 1.18714623e-09 3.68351095e-09 9.66990393e-10] [ 3.78358717e-09 -8.13656679e-10 9.66990393e-10] [-1.18714623e-09 3.68351095e-09 9.66990393e-10] [-2.59644094e-09 -2.86985427e-09 9.66990393e-10] [-2.59644094e-09 2.86985427e-09 -9.66990393e-10] [ 3.78358717e-09 8.13656679e-10 -9.66990393e-10] [-1.18714623e-09 -3.68351095e-09 -9.66990393e-10] [ 3.78358717e-09 -8.13656679e-10 9.66990393e-10] [-1.18714623e-09 3.68351095e-09 9.66990393e-10] [-2.59644094e-09 -2.86985427e-09 9.66990393e-10] [-2.59644094e-09 2.86985427e-09 -9.66990393e-10] [ 3.78358717e-09 8.13656679e-10 -9.66990393e-10] [-1.18714623e-09 -3.68351095e-09 -9.66990393e-10] [ 3.78358717e-09 -8.13656679e-10 9.66990393e-10] [-1.18714623e-09 3.68351095e-09 9.66990393e-10] [-2.59644094e-09 -2.86985427e-09 9.66990393e-10] [-2.59644094e-09 2.86985427e-09 -9.66990393e-10] [ 3.78358717e-09 8.13656679e-10 -9.66990393e-10] [-1.18714623e-09 -3.68351095e-09 -9.66990393e-10]] stress = [ 6.24089310e-11 6.24089310e-11 -1.13484575e-10 5.64530952e-26 -6.57052555e-26 7.83760131e-26] energy per atom = -18.9274556009485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0