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 01:56:08 -1952.009503 18.8938 BFGS: 1 01:56:08 -1955.169225 18.9046 BFGS: 2 01:56:08 -1958.223765 18.9122 BFGS: 3 01:56:08 -1961.224344 18.9194 BFGS: 4 01:56:08 -1964.190740 18.9233 BFGS: 5 01:56:08 -1967.133342 18.9257 BFGS: 6 01:56:08 -1970.056342 18.9273 BFGS: 7 01:56:08 -1972.963468 18.9304 BFGS: 8 01:56:08 -1975.856706 18.9316 BFGS: 9 01:56:08 -1978.738217 18.9330 BFGS: 10 01:56:08 -1981.608570 18.9319 BFGS: 11 01:56:09 -1984.469343 18.9305 BFGS: 12 01:56:09 -1987.321249 18.9287 BFGS: 13 01:56:09 -1990.164948 18.9279 BFGS: 14 01:56:09 -1993.000992 18.9256 BFGS: 15 01:56:09 -1995.829912 18.9230 BFGS: 16 01:56:09 -1998.652374 18.9219 BFGS: 17 01:56:09 -2001.470075 18.9207 BFGS: 18 01:56:09 -2004.281917 18.9176 BFGS: 19 01:56:09 -2007.088257 18.9142 BFGS: 20 01:56:09 -2009.889551 18.9115 BFGS: 21 01:56:09 -2012.686718 18.9087 BFGS: 22 01:56:09 -2015.479281 18.9048 BFGS: 23 01:56:09 -2018.267611 18.9006 BFGS: 24 01:56:09 -2021.052025 18.8965 BFGS: 25 01:56:10 -2023.833286 18.8932 BFGS: 26 01:56:10 -2026.611681 18.8884 BFGS: 27 01:56:10 -2029.386933 18.8852 BFGS: 28 01:56:10 -2032.158770 18.8819 BFGS: 29 01:56:10 -2034.927756 18.8766 BFGS: 30 01:56:10 -2037.694088 18.8710 BFGS: 31 01:56:10 -2040.457923 18.8653 BFGS: 32 01:56:10 -2043.219402 18.8593 BFGS: 33 01:56:10 -2045.978653 18.8530 BFGS: 34 01:56:10 -2048.736086 18.8495 BFGS: 35 01:56:10 -2051.491853 18.8430 BFGS: 36 01:56:10 -2054.246639 18.8382 BFGS: 37 01:56:10 -2057.000219 18.8309 BFGS: 38 01:56:11 -2059.752210 18.8234 BFGS: 39 01:56:11 -2062.502766 18.8182 BFGS: 40 01:56:11 -2065.252330 18.8139 BFGS: 41 01:56:11 -2067.999600 18.8056 BFGS: 42 01:56:11 -2070.745846 18.7997 BFGS: 43 01:56:11 -2073.490750 18.7928 BFGS: 44 01:56:11 -2076.233884 18.7837 BFGS: 45 01:56:11 -2078.975620 18.7742 BFGS: 46 01:56:11 -2081.716240 18.7659 BFGS: 47 01:56:11 -2084.456572 18.7558 BFGS: 48 01:56:11 -2087.195567 18.7454 BFGS: 49 01:56:11 -2089.933266 18.7346 BFGS: 50 01:56:11 -2092.669831 18.7250 BFGS: 51 01:56:12 -2095.404767 18.7135 BFGS: 52 01:56:12 -2098.138777 18.7033 BFGS: 53 01:56:12 -2100.871434 18.6916 BFGS: 54 01:56:12 -2103.603522 18.6790 BFGS: 55 01:56:12 -2106.334120 18.6659 BFGS: 56 01:56:12 -2109.063415 18.6560 BFGS: 57 01:56:12 -2111.791403 18.6441 BFGS: 58 01:56:12 -2114.517763 18.6298 BFGS: 59 01:56:12 -2117.242687 18.6164 BFGS: 60 01:56:12 -2119.966606 18.6041 BFGS: 61 01:56:12 -2122.689667 18.5886 BFGS: 62 01:56:12 -2125.411061 18.5725 BFGS: 63 01:56:13 -2128.130881 18.5566 BFGS: 64 01:56:13 -2130.850134 18.5421 BFGS: 65 01:56:13 -2133.568115 18.5260 BFGS: 66 01:56:13 -2136.284291 18.5092 BFGS: 67 01:56:13 -2138.999284 18.4957 BFGS: 68 01:56:13 -2141.712657 18.4789 BFGS: 69 01:56:13 -2144.424133 18.4608 BFGS: 70 01:56:13 -2147.133581 18.4411 BFGS: 71 01:56:13 -2149.841024 18.4209 BFGS: 72 01:56:13 -2152.546438 18.4018 BFGS: 73 01:56:13 -2155.249691 18.3805 BFGS: 74 01:56:13 -2157.950943 18.3608 BFGS: 75 01:56:13 -2160.650395 18.3384 BFGS: 76 01:56:14 -2163.347612 18.3159 BFGS: 77 01:56:14 -2166.042806 18.2924 BFGS: 78 01:56:14 -2168.735654 18.2700 BFGS: 79 01:56:14 -2171.425726 18.2473 BFGS: 80 01:56:14 -2174.113132 18.2231 BFGS: 81 01:56:14 -2176.798278 18.1975 BFGS: 82 01:56:14 -2179.480991 18.1753 BFGS: 83 01:56:14 -2182.161596 18.1486 BFGS: 84 01:56:14 -2184.839374 18.1240 BFGS: 85 01:56:14 -2187.513988 18.0961 BFGS: 86 01:56:14 -2190.185692 18.0715 BFGS: 87 01:56:14 -2192.853885 18.0424 BFGS: 88 01:56:15 -2195.519009 18.0150 BFGS: 89 01:56:15 -2198.181276 17.9846 BFGS: 90 01:56:15 -2200.840348 17.9557 BFGS: 91 01:56:15 -2203.495601 17.9243 BFGS: 92 01:56:15 -2206.147237 17.8923 BFGS: 93 01:56:15 -2208.795193 17.8596 BFGS: 94 01:56:15 -2211.439392 17.8264 BFGS: 95 01:56:15 -2214.079863 17.7926 BFGS: 96 01:56:15 -2216.717207 17.7582 BFGS: 97 01:56:15 -2219.350603 17.7240 BFGS: 98 01:56:15 -2221.980560 17.6926 BFGS: 99 01:56:15 -2224.602835 17.6564 BFGS: 100 01:56:16 -2227.217728 17.6220 BFGS: 101 01:56:16 -2229.824428 17.5846 BFGS: 102 01:56:16 -2232.423399 17.5465 BFGS: 103 01:56:16 -2235.014633 17.5102 BFGS: 104 01:56:16 -2237.597773 17.4711 BFGS: 105 01:56:16 -2240.172818 17.4314 BFGS: 106 01:56:16 -2242.739878 17.3926 BFGS: 107 01:56:16 -2245.299178 17.3516 BFGS: 108 01:56:16 -2247.850227 17.3101 BFGS: 109 01:56:16 -2250.393319 17.2717 BFGS: 110 01:56:16 -2252.929614 17.2290 BFGS: 111 01:56:16 -2255.457894 17.1874 BFGS: 112 01:56:17 -2257.978605 17.1435 BFGS: 113 01:56:17 -2260.491175 17.1028 BFGS: 114 01:56:17 -2262.996788 17.0577 BFGS: 115 01:56:17 -2265.493872 17.0120 BFGS: 116 01:56:17 -2267.982370 16.9657 BFGS: 117 01:56:17 -2270.462564 16.9221 BFGS: 118 01:56:17 -2272.933986 16.8744 BFGS: 119 01:56:17 -2275.396203 16.8264 BFGS: 120 01:56:17 -2277.849832 16.7776 BFGS: 121 01:56:17 -2280.294595 16.7307 BFGS: 122 01:56:17 -2282.731712 16.6831 BFGS: 123 01:56:17 -2285.159423 16.6326 BFGS: 124 01:56:18 -2287.578321 16.5853 BFGS: 125 01:56:18 -2289.990065 16.5351 BFGS: 126 01:56:18 -2292.393121 16.4833 BFGS: 127 01:56:18 -2294.785818 16.4305 BFGS: 128 01:56:18 -2297.169521 16.3769 BFGS: 129 01:56:18 -2299.544243 16.3264 BFGS: 130 01:56:18 -2301.911122 16.2733 BFGS: 131 01:56:18 -2304.269460 16.2179 BFGS: 132 01:56:18 -2306.618642 16.1633 BFGS: 133 01:56:18 -2308.958816 16.1066 BFGS: 134 01:56:18 -2311.289563 16.0503 BFGS: 135 01:56:18 -2313.611213 15.9923 BFGS: 136 01:56:19 -2315.923280 15.9336 BFGS: 137 01:56:19 -2318.225785 15.8762 BFGS: 138 01:56:19 -2320.519443 15.8172 BFGS: 139 01:56:19 -2322.802622 15.7567 BFGS: 140 01:56:19 -2325.076249 15.6956 BFGS: 141 01:56:19 -2327.338683 15.6359 BFGS: 142 01:56:19 -2329.592537 15.5733 BFGS: 143 01:56:19 -2331.836124 15.5100 BFGS: 144 01:56:19 -2334.069804 15.4462 BFGS: 145 01:56:19 -2336.291780 15.3821 BFGS: 146 01:56:19 -2338.502588 15.3168 BFGS: 147 01:56:19 -2340.702910 15.2509 BFGS: 148 01:56:20 -2342.892957 15.1842 BFGS: 149 01:56:20 -2345.072256 15.1169 BFGS: 150 01:56:20 -2347.241262 15.0504 BFGS: 151 01:56:20 -2349.399912 14.9839 BFGS: 152 01:56:20 -2351.549043 14.9142 BFGS: 153 01:56:20 -2353.687046 14.8460 BFGS: 154 01:56:20 -2355.815054 14.7749 BFGS: 155 01:56:20 -2357.930386 14.7034 BFGS: 156 01:56:20 -2360.035079 14.6308 BFGS: 157 01:56:20 -2362.127971 14.5579 BFGS: 158 01:56:20 -2364.210237 14.4853 BFGS: 159 01:56:20 -2366.280786 14.4123 BFGS: 160 01:56:21 -2368.340754 14.3366 BFGS: 161 01:56:21 -2370.388397 14.2608 BFGS: 162 01:56:21 -2372.425231 14.1837 BFGS: 163 01:56:21 -2374.448450 14.1082 BFGS: 164 01:56:21 -2376.460956 14.0295 BFGS: 165 01:56:21 -2378.460906 13.9506 BFGS: 166 01:56:21 -2380.448273 13.8709 BFGS: 167 01:56:21 -2382.421967 13.7923 BFGS: 168 01:56:21 -2384.384567 13.7107 BFGS: 169 01:56:21 -2386.334409 13.6286 BFGS: 170 01:56:21 -2388.272357 13.5454 BFGS: 171 01:56:21 -2390.197361 13.4617 BFGS: 172 01:56:22 -2392.110186 13.3768 BFGS: 173 01:56:22 -2394.009884 13.2915 BFGS: 174 01:56:22 -2395.897280 13.2066 BFGS: 175 01:56:22 -2397.771598 13.1200 BFGS: 176 01:56:22 -2399.632438 13.0335 BFGS: 177 01:56:22 -2401.480604 12.9465 BFGS: 178 01:56:22 -2403.314859 12.8565 BFGS: 179 01:56:22 -2405.135174 12.7663 BFGS: 180 01:56:22 -2406.942382 12.6747 BFGS: 181 01:56:22 -2408.735572 12.5826 BFGS: 182 01:56:22 -2410.515512 12.4902 BFGS: 183 01:56:22 -2412.280777 12.3966 BFGS: 184 01:56:22 -2414.032613 12.3032 BFGS: 185 01:56:23 -2415.770634 12.2078 BFGS: 186 01:56:23 -2417.494947 12.1116 BFGS: 187 01:56:23 -2419.203944 12.0205 BFGS: 188 01:56:23 -2420.899828 11.9240 BFGS: 189 01:56:23 -2422.581748 11.8253 BFGS: 190 01:56:23 -2424.248772 11.7263 BFGS: 191 01:56:23 -2425.900885 11.6253 BFGS: 192 01:56:23 -2427.538363 11.5231 BFGS: 193 01:56:23 -2429.160480 11.4203 BFGS: 194 01:56:23 -2430.767736 11.3162 BFGS: 195 01:56:23 -2432.359385 11.2115 BFGS: 196 01:56:23 -2433.935980 11.1056 BFGS: 197 01:56:24 -2435.496773 11.0004 BFGS: 198 01:56:24 -2437.042579 10.8942 BFGS: 199 01:56:24 -2438.571980 10.7879 BFGS: 200 01:56:24 -2440.085763 10.6783 BFGS: 201 01:56:24 -2441.583413 10.5680 BFGS: 202 01:56:24 -2443.065498 10.4573 BFGS: 203 01:56:24 -2444.531046 10.3458 BFGS: 204 01:56:24 -2445.980022 10.2322 BFGS: 205 01:56:24 -2447.412248 10.1179 BFGS: 206 01:56:24 -2448.828368 10.0042 BFGS: 207 01:56:24 -2450.227983 9.8878 BFGS: 208 01:56:24 -2451.611186 9.7701 BFGS: 209 01:56:25 -2452.977238 9.6546 BFGS: 210 01:56:25 -2454.327051 9.5348 BFGS: 211 01:56:25 -2455.659287 9.4144 BFGS: 212 01:56:25 -2456.974622 9.2923 BFGS: 213 01:56:25 -2458.272078 9.1698 BFGS: 214 01:56:25 -2459.552318 9.0456 BFGS: 215 01:56:25 -2460.814398 8.9208 BFGS: 216 01:56:25 -2462.058948 8.7944 BFGS: 217 01:56:25 -2463.285063 8.6675 BFGS: 218 01:56:25 -2464.493418 8.5407 BFGS: 219 01:56:25 -2465.683463 8.4115 BFGS: 220 01:56:26 -2466.855331 8.2806 BFGS: 221 01:56:26 -2468.008172 8.1493 BFGS: 222 01:56:26 -2469.142702 8.0175 BFGS: 223 01:56:26 -2470.257994 7.8840 BFGS: 224 01:56:26 -2471.354723 7.7518 BFGS: 225 01:56:26 -2472.432452 7.6160 BFGS: 226 01:56:26 -2473.491078 7.4778 BFGS: 227 01:56:26 -2474.529664 7.3399 BFGS: 228 01:56:26 -2475.548939 7.1992 BFGS: 229 01:56:26 -2476.547860 7.0611 BFGS: 230 01:56:26 -2477.527806 6.9179 BFGS: 231 01:56:26 -2478.486958 6.7755 BFGS: 232 01:56:27 -2479.426291 6.6295 BFGS: 233 01:56:27 -2480.344543 6.4879 BFGS: 234 01:56:27 -2481.243430 6.3410 BFGS: 235 01:56:27 -2482.121228 6.1958 BFGS: 236 01:56:27 -2482.978793 6.0445 BFGS: 237 01:56:27 -2483.814639 5.8956 BFGS: 238 01:56:27 -2484.629481 5.7420 BFGS: 239 01:56:27 -2485.421762 5.5902 BFGS: 240 01:56:27 -2486.192643 5.4348 BFGS: 241 01:56:27 -2486.941596 5.2797 BFGS: 242 01:56:27 -2487.668582 5.1222 BFGS: 243 01:56:27 -2488.373431 4.9642 BFGS: 244 01:56:28 -2489.056032 4.8062 BFGS: 245 01:56:28 -2489.716453 4.6460 BFGS: 246 01:56:28 -2490.354096 4.4838 BFGS: 247 01:56:28 -2490.969039 4.3199 BFGS: 248 01:56:28 -2491.560706 4.1555 BFGS: 249 01:56:28 -2492.129487 3.9905 BFGS: 250 01:56:28 -2492.675048 3.8257 BFGS: 251 01:56:28 -2493.197487 3.6559 BFGS: 252 01:56:28 -2493.695886 3.4862 BFGS: 253 01:56:28 -2494.170559 3.3137 BFGS: 254 01:56:28 -2494.620887 3.1413 BFGS: 255 01:56:28 -2495.047089 2.9661 BFGS: 256 01:56:29 -2495.448642 2.7909 BFGS: 257 01:56:29 -2495.825701 2.6154 BFGS: 258 01:56:29 -2496.178031 2.4389 BFGS: 259 01:56:29 -2496.505471 2.2606 BFGS: 260 01:56:29 -2496.807917 2.0843 BFGS: 261 01:56:29 -2497.085180 1.9066 BFGS: 262 01:56:29 -2497.336782 1.7272 BFGS: 263 01:56:29 -2497.562535 1.5407 BFGS: 264 01:56:29 -2497.762562 1.3590 BFGS: 265 01:56:29 -2497.936589 1.1690 BFGS: 266 01:56:29 -2498.084472 0.9845 BFGS: 267 01:56:29 -2498.205772 0.7914 BFGS: 268 01:56:30 -2498.300560 0.6042 BFGS: 269 01:56:30 -2498.368504 0.4077 BFGS: 270 01:56:30 -2498.409601 0.2192 BFGS: 271 01:56:30 -2498.423378 0.0955 BFGS: 272 01:56:30 -2498.423673 0.0518 BFGS: 273 01:56:30 -2498.424010 0.0149 BFGS: 274 01:56:30 -2498.424017 0.0145 BFGS: 275 01:56:30 -2498.424025 0.0140 BFGS: 276 01:56:30 -2498.424082 0.0186 BFGS: 277 01:56:30 -2498.424118 0.0182 BFGS: 278 01:56:30 -2498.424135 0.0077 BFGS: 279 01:56:30 -2498.424138 0.0023 BFGS: 280 01:56:31 -2498.424138 0.0021 BFGS: 281 01:56:31 -2498.424139 0.0023 BFGS: 282 01:56:31 -2498.424139 0.0010 BFGS: 283 01:56:31 -2498.424139 0.0002 BFGS: 284 01:56:31 -2498.424139 0.0000 BFGS: 285 01:56:31 -2498.424139 0.0000 BFGS: 286 01:56:31 -2498.424139 0.0000 BFGS: 287 01:56:31 -2498.424139 0.0000 BFGS: 288 01:56:31 -2498.424139 0.0000 BFGS: 289 01:56:31 -2498.424139 0.0000 BFGS: 290 01:56:31 -2498.424139 0.0000 BFGS: 291 01:56:31 -2498.424139 0.0000 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