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 10:20:55 -1952.009503 18.893806 BFGS: 1 10:20:58 -1955.169225 18.904610 BFGS: 2 10:20:59 -1958.223765 18.912164 BFGS: 3 10:21:00 -1961.224344 18.919392 BFGS: 4 10:21:01 -1964.190740 18.923261 BFGS: 5 10:21:02 -1967.133342 18.925747 BFGS: 6 10:21:03 -1970.056342 18.927271 BFGS: 7 10:21:04 -1972.963468 18.930357 BFGS: 8 10:21:05 -1975.856706 18.931569 BFGS: 9 10:21:06 -1978.738217 18.932952 BFGS: 10 10:21:07 -1981.608570 18.931902 BFGS: 11 10:21:08 -1984.469343 18.930486 BFGS: 12 10:21:09 -1987.321249 18.928733 BFGS: 13 10:21:10 -1990.164948 18.927914 BFGS: 14 10:21:11 -1993.000992 18.925586 BFGS: 15 10:21:11 -1995.829912 18.922998 BFGS: 16 10:21:12 -1998.652374 18.921901 BFGS: 17 10:21:12 -2001.470075 18.920711 BFGS: 18 10:21:13 -2004.281917 18.917588 BFGS: 19 10:21:14 -2007.088257 18.914235 BFGS: 20 10:21:15 -2009.889551 18.911548 BFGS: 21 10:21:15 -2012.686718 18.908730 BFGS: 22 10:21:16 -2015.479281 18.904782 BFGS: 23 10:21:17 -2018.267611 18.900625 BFGS: 24 10:21:18 -2021.052025 18.896492 BFGS: 25 10:21:18 -2023.833286 18.893153 BFGS: 26 10:21:19 -2026.611681 18.888383 BFGS: 27 10:21:19 -2029.386933 18.885244 BFGS: 28 10:21:20 -2032.158770 18.881913 BFGS: 29 10:21:21 -2034.927756 18.876584 BFGS: 30 10:21:21 -2037.694088 18.871036 BFGS: 31 10:21:22 -2040.457923 18.865266 BFGS: 32 10:21:23 -2043.219402 18.859267 BFGS: 33 10:21:24 -2045.978653 18.853035 BFGS: 34 10:21:25 -2048.736086 18.849507 BFGS: 35 10:21:26 -2051.491853 18.842974 BFGS: 36 10:21:27 -2054.246639 18.838178 BFGS: 37 10:21:28 -2057.000219 18.830872 BFGS: 38 10:21:29 -2059.752210 18.823365 BFGS: 39 10:21:30 -2062.502766 18.818199 BFGS: 40 10:21:30 -2065.252330 18.813895 BFGS: 41 10:21:31 -2067.999600 18.805562 BFGS: 42 10:21:32 -2070.745846 18.799702 BFGS: 43 10:21:33 -2073.490750 18.792818 BFGS: 44 10:21:34 -2076.233884 18.783675 BFGS: 45 10:21:35 -2078.975620 18.774200 BFGS: 46 10:21:36 -2081.716240 18.765938 BFGS: 47 10:21:37 -2084.456572 18.755830 BFGS: 48 10:21:38 -2087.195567 18.745375 BFGS: 49 10:21:39 -2089.933266 18.734558 BFGS: 50 10:21:39 -2092.669831 18.725027 BFGS: 51 10:21:40 -2095.404767 18.713496 BFGS: 52 10:21:41 -2098.138777 18.703294 BFGS: 53 10:21:43 -2100.871434 18.691566 BFGS: 54 10:21:44 -2103.603522 18.678956 BFGS: 55 10:21:45 -2106.334120 18.665901 BFGS: 56 10:21:46 -2109.063415 18.656038 BFGS: 57 10:21:47 -2111.791403 18.644095 BFGS: 58 10:21:48 -2114.517763 18.629829 BFGS: 59 10:21:49 -2117.242687 18.616394 BFGS: 60 10:21:50 -2119.966606 18.604063 BFGS: 61 10:21:51 -2122.689667 18.588551 BFGS: 62 10:21:52 -2125.411061 18.572549 BFGS: 63 10:21:53 -2128.130881 18.556567 BFGS: 64 10:21:54 -2130.850134 18.542063 BFGS: 65 10:21:54 -2133.568115 18.525973 BFGS: 66 10:21:54 -2136.284291 18.509160 BFGS: 67 10:21:55 -2138.999284 18.495714 BFGS: 68 10:21:55 -2141.712657 18.478876 BFGS: 69 10:21:56 -2144.424133 18.460799 BFGS: 70 10:21:57 -2147.133581 18.441096 BFGS: 71 10:21:58 -2149.841024 18.420851 BFGS: 72 10:21:58 -2152.546438 18.401814 BFGS: 73 10:21:59 -2155.249691 18.380485 BFGS: 74 10:22:00 -2157.950943 18.360786 BFGS: 75 10:22:01 -2160.650395 18.338381 BFGS: 76 10:22:02 -2163.347612 18.315857 BFGS: 77 10:22:02 -2166.042806 18.292390 BFGS: 78 10:22:03 -2168.735654 18.269955 BFGS: 79 10:22:03 -2171.425726 18.247262 BFGS: 80 10:22:04 -2174.113132 18.223118 BFGS: 81 10:22:05 -2176.798278 18.197500 BFGS: 82 10:22:07 -2179.480991 18.175334 BFGS: 83 10:22:08 -2182.161596 18.148559 BFGS: 84 10:22:09 -2184.839374 18.124045 BFGS: 85 10:22:10 -2187.513988 18.096146 BFGS: 86 10:22:11 -2190.185692 18.071498 BFGS: 87 10:22:12 -2192.853885 18.042430 BFGS: 88 10:22:13 -2195.519009 18.014975 BFGS: 89 10:22:15 -2198.181276 17.984641 BFGS: 90 10:22:16 -2200.840348 17.955740 BFGS: 91 10:22:17 -2203.495601 17.924312 BFGS: 92 10:22:18 -2206.147237 17.892280 BFGS: 93 10:22:20 -2208.795193 17.859635 BFGS: 94 10:22:21 -2211.439392 17.826376 BFGS: 95 10:22:22 -2214.079863 17.792589 BFGS: 96 10:22:23 -2216.717207 17.758154 BFGS: 97 10:22:24 -2219.350603 17.723990 BFGS: 98 10:22:25 -2221.980560 17.692609 BFGS: 99 10:22:26 -2224.602835 17.656433 BFGS: 100 10:22:28 -2227.217728 17.622019 BFGS: 101 10:22:29 -2229.824428 17.584594 BFGS: 102 10:22:30 -2232.423399 17.546533 BFGS: 103 10:22:30 -2235.014633 17.510230 BFGS: 104 10:22:31 -2237.597773 17.471081 BFGS: 105 10:22:33 -2240.172818 17.431354 BFGS: 106 10:22:34 -2242.739878 17.392593 BFGS: 107 10:22:34 -2245.299178 17.351589 BFGS: 108 10:22:36 -2247.850227 17.310099 BFGS: 109 10:22:37 -2250.393319 17.271679 BFGS: 110 10:22:38 -2252.929614 17.229017 BFGS: 111 10:22:39 -2255.457894 17.187404 BFGS: 112 10:22:41 -2257.978605 17.143543 BFGS: 113 10:22:42 -2260.491175 17.102822 BFGS: 114 10:22:43 -2262.996788 17.057676 BFGS: 115 10:22:45 -2265.493872 17.011959 BFGS: 116 10:22:47 -2267.982370 16.965672 BFGS: 117 10:22:48 -2270.462564 16.922059 BFGS: 118 10:22:49 -2272.933986 16.874390 BFGS: 119 10:22:51 -2275.396203 16.826371 BFGS: 120 10:22:52 -2277.849832 16.777634 BFGS: 121 10:22:53 -2280.294595 16.730676 BFGS: 122 10:22:54 -2282.731712 16.683101 BFGS: 123 10:22:56 -2285.159423 16.632566 BFGS: 124 10:22:57 -2287.578321 16.585347 BFGS: 125 10:22:58 -2289.990065 16.535088 BFGS: 126 10:22:58 -2292.393121 16.483301 BFGS: 127 10:22:59 -2294.785818 16.430462 BFGS: 128 10:22:59 -2297.169521 16.376923 BFGS: 129 10:23:00 -2299.544243 16.326413 BFGS: 130 10:23:00 -2301.911122 16.273296 BFGS: 131 10:23:00 -2304.269460 16.217855 BFGS: 132 10:23:01 -2306.618642 16.163312 BFGS: 133 10:23:01 -2308.958816 16.106573 BFGS: 134 10:23:01 -2311.289563 16.050329 BFGS: 135 10:23:02 -2313.611213 15.992325 BFGS: 136 10:23:02 -2315.923280 15.933646 BFGS: 137 10:23:03 -2318.225785 15.876189 BFGS: 138 10:23:03 -2320.519443 15.817217 BFGS: 139 10:23:03 -2322.802622 15.756680 BFGS: 140 10:23:04 -2325.076249 15.695566 BFGS: 141 10:23:04 -2327.338683 15.635900 BFGS: 142 10:23:05 -2329.592537 15.573250 BFGS: 143 10:23:05 -2331.836124 15.510014 BFGS: 144 10:23:06 -2334.069804 15.446154 BFGS: 145 10:23:06 -2336.291780 15.382052 BFGS: 146 10:23:07 -2338.502588 15.316821 BFGS: 147 10:23:07 -2340.702910 15.250908 BFGS: 148 10:23:08 -2342.892957 15.184188 BFGS: 149 10:23:08 -2345.072256 15.116913 BFGS: 150 10:23:09 -2347.241262 15.050395 BFGS: 151 10:23:10 -2349.399912 14.983862 BFGS: 152 10:23:10 -2351.549043 14.914150 BFGS: 153 10:23:11 -2353.687046 14.845986 BFGS: 154 10:23:11 -2355.815054 14.774899 BFGS: 155 10:23:12 -2357.930386 14.703401 BFGS: 156 10:23:13 -2360.035079 14.630813 BFGS: 157 10:23:13 -2362.127971 14.557922 BFGS: 158 10:23:14 -2364.210237 14.485267 BFGS: 159 10:23:15 -2366.280786 14.412286 BFGS: 160 10:23:17 -2368.340754 14.336633 BFGS: 161 10:23:18 -2370.388397 14.260815 BFGS: 162 10:23:19 -2372.425231 14.183699 BFGS: 163 10:23:20 -2374.448450 14.108224 BFGS: 164 10:23:22 -2376.460956 14.029465 BFGS: 165 10:23:23 -2378.460906 13.950627 BFGS: 166 10:23:24 -2380.448273 13.870914 BFGS: 167 10:23:25 -2382.421967 13.792328 BFGS: 168 10:23:27 -2384.384567 13.710671 BFGS: 169 10:23:28 -2386.334409 13.628648 BFGS: 170 10:23:28 -2388.272357 13.545375 BFGS: 171 10:23:29 -2390.197361 13.461703 BFGS: 172 10:23:29 -2392.110186 13.376805 BFGS: 173 10:23:30 -2394.009884 13.291470 BFGS: 174 10:23:30 -2395.897280 13.206579 BFGS: 175 10:23:31 -2397.771598 13.119979 BFGS: 176 10:23:31 -2399.632438 13.033488 BFGS: 177 10:23:32 -2401.480604 12.946453 BFGS: 178 10:23:32 -2403.314859 12.856478 BFGS: 179 10:23:32 -2405.135174 12.766256 BFGS: 180 10:23:33 -2406.942382 12.674652 BFGS: 181 10:23:33 -2408.735572 12.582633 BFGS: 182 10:23:33 -2410.515512 12.490228 BFGS: 183 10:23:34 -2412.280777 12.396568 BFGS: 184 10:23:34 -2414.032613 12.303208 BFGS: 185 10:23:34 -2415.770634 12.207795 BFGS: 186 10:23:35 -2417.494947 12.111601 BFGS: 187 10:23:36 -2419.203944 12.020517 BFGS: 188 10:23:37 -2420.899828 11.923969 BFGS: 189 10:23:38 -2422.581748 11.825267 BFGS: 190 10:23:39 -2424.248772 11.726297 BFGS: 191 10:23:40 -2425.900885 11.625340 BFGS: 192 10:23:42 -2427.538363 11.523141 BFGS: 193 10:23:42 -2429.160480 11.420312 BFGS: 194 10:23:44 -2430.767736 11.316226 BFGS: 195 10:23:45 -2432.359385 11.211549 BFGS: 196 10:23:46 -2433.935980 11.105554 BFGS: 197 10:23:46 -2435.496773 11.000424 BFGS: 198 10:23:47 -2437.042579 10.894179 BFGS: 199 10:23:48 -2438.571980 10.787905 BFGS: 200 10:23:49 -2440.085763 10.678310 BFGS: 201 10:23:50 -2441.583413 10.567961 BFGS: 202 10:23:52 -2443.065498 10.457254 BFGS: 203 10:23:52 -2444.531046 10.345784 BFGS: 204 10:23:53 -2445.980022 10.232160 BFGS: 205 10:23:54 -2447.412248 10.117867 BFGS: 206 10:23:55 -2448.828368 10.004169 BFGS: 207 10:23:56 -2450.227983 9.887818 BFGS: 208 10:23:57 -2451.611186 9.770062 BFGS: 209 10:23:58 -2452.977238 9.654644 BFGS: 210 10:23:59 -2454.327051 9.534847 BFGS: 211 10:24:00 -2455.659287 9.414410 BFGS: 212 10:24:00 -2456.974622 9.292349 BFGS: 213 10:24:01 -2458.272078 9.169794 BFGS: 214 10:24:02 -2459.552318 9.045553 BFGS: 215 10:24:02 -2460.814398 8.920848 BFGS: 216 10:24:03 -2462.058948 8.794414 BFGS: 217 10:24:03 -2463.285063 8.667533 BFGS: 218 10:24:04 -2464.493418 8.540661 BFGS: 219 10:24:04 -2465.683463 8.411531 BFGS: 220 10:24:05 -2466.855331 8.280596 BFGS: 221 10:24:06 -2468.008172 8.149253 BFGS: 222 10:24:06 -2469.142702 8.017477 BFGS: 223 10:24:07 -2470.257994 7.883963 BFGS: 224 10:24:07 -2471.354723 7.751847 BFGS: 225 10:24:08 -2472.432452 7.615982 BFGS: 226 10:24:10 -2473.491078 7.477837 BFGS: 227 10:24:11 -2474.529664 7.339866 BFGS: 228 10:24:12 -2475.548939 7.199237 BFGS: 229 10:24:13 -2476.547860 7.061130 BFGS: 230 10:24:14 -2477.527806 6.917868 BFGS: 231 10:24:14 -2478.486958 6.775538 BFGS: 232 10:24:15 -2479.426291 6.629530 BFGS: 233 10:24:15 -2480.344543 6.487894 BFGS: 234 10:24:15 -2481.243430 6.341031 BFGS: 235 10:24:16 -2482.121228 6.195779 BFGS: 236 10:24:17 -2482.978793 6.044460 BFGS: 237 10:24:17 -2483.814639 5.895594 BFGS: 238 10:24:18 -2484.629481 5.741959 BFGS: 239 10:24:19 -2485.421762 5.590154 BFGS: 240 10:24:19 -2486.192643 5.434754 BFGS: 241 10:24:20 -2486.941596 5.279707 BFGS: 242 10:24:20 -2487.668582 5.122245 BFGS: 243 10:24:21 -2488.373431 4.964194 BFGS: 244 10:24:21 -2489.056032 4.806215 BFGS: 245 10:24:22 -2489.716453 4.646017 BFGS: 246 10:24:22 -2490.354096 4.483850 BFGS: 247 10:24:24 -2490.969039 4.319936 BFGS: 248 10:24:24 -2491.560706 4.155451 BFGS: 249 10:24:25 -2492.129487 3.990496 BFGS: 250 10:24:26 -2492.675048 3.825661 BFGS: 251 10:24:26 -2493.197487 3.655855 BFGS: 252 10:24:27 -2493.695886 3.486176 BFGS: 253 10:24:28 -2494.170559 3.313699 BFGS: 254 10:24:28 -2494.620887 3.141298 BFGS: 255 10:24:28 -2495.047089 2.966150 BFGS: 256 10:24:29 -2495.448642 2.790894 BFGS: 257 10:24:30 -2495.825701 2.615356 BFGS: 258 10:24:30 -2496.178031 2.438934 BFGS: 259 10:24:31 -2496.505471 2.260600 BFGS: 260 10:24:33 -2496.807917 2.084317 BFGS: 261 10:24:34 -2497.085180 1.906612 BFGS: 262 10:24:34 -2497.336782 1.727160 BFGS: 263 10:24:34 -2497.562535 1.540704 BFGS: 264 10:24:35 -2497.762562 1.359044 BFGS: 265 10:24:36 -2497.936589 1.168984 BFGS: 266 10:24:37 -2498.084472 0.984541 BFGS: 267 10:24:38 -2498.205772 0.791433 BFGS: 268 10:24:39 -2498.300560 0.604202 BFGS: 269 10:24:40 -2498.368504 0.407660 BFGS: 270 10:24:41 -2498.409601 0.219215 BFGS: 271 10:24:41 -2498.423378 0.095470 BFGS: 272 10:24:42 -2498.423673 0.051840 BFGS: 273 10:24:42 -2498.424010 0.014950 BFGS: 274 10:24:42 -2498.424017 0.014483 BFGS: 275 10:24:43 -2498.424025 0.014006 BFGS: 276 10:24:44 -2498.424082 0.018577 BFGS: 277 10:24:44 -2498.424118 0.018153 BFGS: 278 10:24:45 -2498.424135 0.007685 BFGS: 279 10:24:46 -2498.424138 0.002316 BFGS: 280 10:24:47 -2498.424138 0.002106 BFGS: 281 10:24:48 -2498.424139 0.002291 BFGS: 282 10:24:49 -2498.424139 0.001031 BFGS: 283 10:24:50 -2498.424139 0.000159 BFGS: 284 10:24:50 -2498.424139 0.000031 BFGS: 285 10:24:51 -2498.424139 0.000021 BFGS: 286 10:24:52 -2498.424139 0.000010 BFGS: 287 10:24:53 -2498.424139 0.000004 BFGS: 288 10:24:53 -2498.424139 0.000001 BFGS: 289 10:24:54 -2498.424139 0.000000 BFGS: 290 10:24:55 -2498.424139 0.000000 BFGS: 291 10:24:56 -2498.424139 0.000000 Minimization converged after 291 steps. Maximum force component: 4.118083116006167e-09 eV/Angstrom Maximum stress component: 1.1348550480524052e-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 = [[1.79580743e-32 2.77895336e-33 4.27829105e-32] [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([[7.0455877138322505, 5.222762365816401e-17, 2.6912228810748463e-16], [-3.5227938569161252, 6.1016579447701815, 1.8050725456537632e-15], [1.4677602527501574e-15, 1.141571648958882e-14, 38.15227890235465]]) forces = [[-2.96426064e-29 1.71141668e-29 2.67527478e-29] [ 4.94043440e-29 1.71141668e-29 -4.68173086e-29] [-4.94043440e-30 4.27854170e-29 -6.35377760e-29] [ 2.71723892e-29 -1.28356251e-29 6.01936825e-29] [-2.96426064e-29 1.71141668e-29 2.67527478e-29] [ 4.94043440e-29 1.71141668e-29 -4.01291217e-29] [ 1.87410015e-26 1.45790703e-25 4.87273316e-10] [-1.87410015e-26 -1.45816374e-25 -4.87273316e-10] [ 1.87212398e-26 1.45782146e-25 4.87273316e-10] [-1.87459420e-26 -1.45807817e-25 -4.87273316e-10] [ 1.87360611e-26 1.45782146e-25 4.87273316e-10] [-1.87261802e-26 -1.45816374e-25 -4.87273316e-10] [-1.87261802e-26 -1.45833488e-25 -4.87273316e-10] [ 1.87410015e-26 1.45807817e-25 4.87273316e-10] [-1.87064185e-26 -1.45816374e-25 -4.87273316e-10] [ 1.87237100e-26 1.45837767e-25 4.87273316e-10] [-1.87088887e-26 -1.45812096e-25 -4.87273316e-10] [ 1.87360611e-26 1.45816374e-25 4.87273316e-10] [-3.99592021e-09 -2.96295661e-26 -1.52696822e-25] [ 1.99796011e-09 -3.46056842e-09 -1.02379090e-24] [ 1.99796011e-09 3.46056842e-09 1.17627799e-24] [-3.99592021e-09 -2.96210090e-26 -1.52499520e-25] [ 1.99796011e-09 -3.46056842e-09 -1.02375077e-24] [ 1.99796011e-09 3.46056842e-09 1.17646432e-24] [-3.99592021e-09 -2.96295661e-26 -1.52693478e-25] [ 1.99796011e-09 -3.46056842e-09 -1.02380428e-24] [ 1.99796011e-09 3.46056842e-09 1.17629042e-24] [ 3.99592021e-09 2.96210090e-26 1.52512897e-25] [-1.99796011e-09 3.46056842e-09 1.02363039e-24] [-1.99796011e-09 -3.46056842e-09 -1.17647769e-24] [ 3.99592021e-09 2.96338446e-26 1.52633284e-25] [-1.99796011e-09 3.46056842e-09 1.02385778e-24] [-1.99796011e-09 -3.46056842e-09 -1.17638406e-24] [ 3.99592021e-09 2.96252875e-26 1.52512897e-25] [-1.99796011e-09 3.46056842e-09 1.02363039e-24] [-1.99796011e-09 -3.46056842e-09 -1.17647100e-24] [-1.33405875e-25 -1.03748942e-24 -3.46743357e-09] [ 1.33381173e-25 1.03748942e-24 3.46743357e-09] [-1.33395994e-25 -1.03748942e-24 -3.46743357e-09] [ 1.33405875e-25 1.03750653e-24 3.46743357e-09] [-1.33415756e-25 -1.03748942e-24 -3.46743357e-09] [ 1.33371292e-25 1.03751509e-24 3.46743357e-09] [ 1.33366351e-25 1.03750653e-24 3.46743357e-09] [-1.33386113e-25 -1.03752365e-24 -3.46743357e-09] [ 1.33363881e-25 1.03751081e-24 3.46743357e-09] [-1.33381173e-25 -1.03751509e-24 -3.46743357e-09] [ 1.33386113e-25 1.03748942e-24 3.46743357e-09] [-1.33395994e-25 -1.03752365e-24 -3.46743357e-09] [ 1.44014418e-26 1.12009285e-25 3.74344396e-10] [-1.44113227e-26 -1.11992171e-25 -3.74344396e-10] [ 1.44014418e-26 1.12009285e-25 3.74344396e-10] [-1.44076174e-26 -1.12002868e-25 -3.74344396e-10] [ 1.44014418e-26 1.12009285e-25 3.74344396e-10] [-1.44113227e-26 -1.11992171e-25 -3.74344396e-10] [-1.43816801e-26 -1.12009285e-25 -3.74344396e-10] [ 1.43816801e-26 1.12043514e-25 3.74344396e-10] [-1.43856942e-26 -1.12003937e-25 -3.74344396e-10] [ 1.43816801e-26 1.12043514e-25 3.74344396e-10] [-1.43816801e-26 -1.12009285e-25 -3.74344396e-10] [ 1.43816801e-26 1.12043514e-25 3.74344396e-10] [ 4.11808312e-09 4.58507309e-10 -1.42726470e-09] [-2.45612054e-09 3.33711094e-09 -1.42726470e-09] [-1.66196258e-09 -3.79561825e-09 -1.42726470e-09] [-1.66196258e-09 3.79561825e-09 1.42726470e-09] [ 4.11808312e-09 -4.58507309e-10 1.42726470e-09] [-2.45612054e-09 -3.33711094e-09 1.42726470e-09] [ 4.11808312e-09 4.58507309e-10 -1.42726470e-09] [-2.45612054e-09 3.33711094e-09 -1.42726470e-09] [-1.66196258e-09 -3.79561825e-09 -1.42726470e-09] [-1.66196258e-09 3.79561825e-09 1.42726470e-09] [ 4.11808312e-09 -4.58507309e-10 1.42726470e-09] [-2.45612054e-09 -3.33711094e-09 1.42726470e-09] [ 4.11808312e-09 4.58507309e-10 -1.42726470e-09] [-2.45612054e-09 3.33711094e-09 -1.42726470e-09] [-1.66196258e-09 -3.79561825e-09 -1.42726470e-09] [-1.66196258e-09 3.79561825e-09 1.42726470e-09] [ 4.11808312e-09 -4.58507309e-10 1.42726470e-09] [-2.45612054e-09 -3.33711094e-09 1.42726470e-09] [-4.11808312e-09 -4.58507309e-10 1.42726470e-09] [ 2.45612054e-09 -3.33711094e-09 1.42726470e-09] [ 1.66196258e-09 3.79561825e-09 1.42726470e-09] [ 1.66196258e-09 -3.79561825e-09 -1.42726470e-09] [-4.11808312e-09 4.58507309e-10 -1.42726470e-09] [ 2.45612054e-09 3.33711094e-09 -1.42726470e-09] [-4.11808312e-09 -4.58507309e-10 1.42726470e-09] [ 2.45612054e-09 -3.33711094e-09 1.42726470e-09] [ 1.66196258e-09 3.79561825e-09 1.42726470e-09] [ 1.66196258e-09 -3.79561825e-09 -1.42726470e-09] [-4.11808312e-09 4.58507309e-10 -1.42726470e-09] [ 2.45612054e-09 3.33711094e-09 -1.42726470e-09] [-4.11808312e-09 -4.58507309e-10 1.42726470e-09] [ 2.45612054e-09 -3.33711094e-09 1.42726470e-09] [ 1.66196258e-09 3.79561825e-09 1.42726470e-09] [ 1.66196258e-09 -3.79561825e-09 -1.42726470e-09] [-4.11808312e-09 4.58507309e-10 -1.42726470e-09] [ 2.45612054e-09 3.33711094e-09 -1.42726470e-09] [-3.78357897e-09 8.13623092e-10 -9.66980365e-10] [ 1.18717122e-09 -3.68348705e-09 -9.66980365e-10] [ 2.59640775e-09 2.86986396e-09 -9.66980365e-10] [ 2.59640775e-09 -2.86986396e-09 9.66980365e-10] [-3.78357897e-09 -8.13623092e-10 9.66980365e-10] [ 1.18717122e-09 3.68348705e-09 9.66980365e-10] [-3.78357897e-09 8.13623092e-10 -9.66980365e-10] [ 1.18717122e-09 -3.68348705e-09 -9.66980365e-10] [ 2.59640775e-09 2.86986396e-09 -9.66980365e-10] [ 2.59640775e-09 -2.86986396e-09 9.66980365e-10] [-3.78357897e-09 -8.13623092e-10 9.66980365e-10] [ 1.18717122e-09 3.68348705e-09 9.66980365e-10] [-3.78357897e-09 8.13623092e-10 -9.66980365e-10] [ 1.18717122e-09 -3.68348705e-09 -9.66980365e-10] [ 2.59640775e-09 2.86986396e-09 -9.66980365e-10] [ 2.59640775e-09 -2.86986396e-09 9.66980365e-10] [-3.78357897e-09 -8.13623092e-10 9.66980365e-10] [ 1.18717122e-09 3.68348705e-09 9.66980365e-10] [ 3.78357897e-09 -8.13623092e-10 9.66980365e-10] [-1.18717122e-09 3.68348705e-09 9.66980365e-10] [-2.59640775e-09 -2.86986396e-09 9.66980365e-10] [-2.59640775e-09 2.86986396e-09 -9.66980365e-10] [ 3.78357897e-09 8.13623092e-10 -9.66980365e-10] [-1.18717122e-09 -3.68348705e-09 -9.66980365e-10] [ 3.78357897e-09 -8.13623092e-10 9.66980365e-10] [-1.18717122e-09 3.68348705e-09 9.66980365e-10] [-2.59640775e-09 -2.86986396e-09 9.66980365e-10] [-2.59640775e-09 2.86986396e-09 -9.66980365e-10] [ 3.78357897e-09 8.13623092e-10 -9.66980365e-10] [-1.18717122e-09 -3.68348705e-09 -9.66980365e-10] [ 3.78357897e-09 -8.13623092e-10 9.66980365e-10] [-1.18717122e-09 3.68348705e-09 9.66980365e-10] [-2.59640775e-09 -2.86986396e-09 9.66980365e-10] [-2.59640775e-09 2.86986396e-09 -9.66980365e-10] [ 3.78357897e-09 8.13623092e-10 -9.66980365e-10] [-1.18717122e-09 -3.68348705e-09 -9.66980365e-10]] stress = [ 6.24055400e-11 6.24055400e-11 -1.13485505e-10 5.64546774e-26 -6.57057274e-26 7.10257691e-27] energy per atom = -18.927455600948463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0