element(s): ['Al', 'Mn'] AFLOW prototype label: A19B4_cP138_200_efh2j2k2l_jk Parameter names: ['a', 'x1', 'x2', 'x3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'y8', 'z8', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.7043', '0.63846179', '0.69830793', '0.88196853', '0.8310267', '0.89487179', '0.67897988', '0.59676272', '0.67223165', '0.795517', '0.67168773', '0.60483093', '0.87519386', '0.89024418', '0.8252257', '0.70431892', '0.88194303', '0.814314', '0.30001008', '0.6110988', '0.68580647', '0.19378953'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn'] representative atom coordinates = [[0.63846179 0. 0. ] [0.69830793 0. 0.5 ] [0.88196853 0.5 0.5 ] [0. 0.8310267 0.89487179] [0. 0.67897988 0.59676272] [0.5 0.67168773 0.60483093] [0.5 0.87519386 0.89024418] [0.88194303 0.814314 0.30001008] [0.6110988 0.68580647 0.19378953] [0. 0.67223165 0.795517 ] [0.5 0.8252257 0.70431892]] spacegroup = 200 cell = [[12.7043, 0, 0], [0, 12.7043, 0], [0, 0, 12.7043]] ========================================= Step Time Energy fmax BFGS: 0 02:45:02 -1587.065621 14.279655 BFGS: 1 02:45:03 -1605.382843 14.442285 BFGS: 2 02:45:05 -1613.574310 14.585196 BFGS: 3 02:45:06 -1619.894499 14.662301 BFGS: 4 02:45:08 -1625.487969 14.709788 BFGS: 5 02:45:09 -1630.762044 14.740950 BFGS: 6 02:45:11 -1635.896508 14.761226 BFGS: 7 02:45:12 -1640.979382 14.772816 BFGS: 8 02:45:13 -1646.041821 14.771222 BFGS: 9 02:45:14 -1651.081173 14.762335 BFGS: 10 02:45:15 -1656.080780 14.742067 BFGS: 11 02:45:16 -1661.015184 14.713043 BFGS: 12 02:45:17 -1665.853486 14.675233 BFGS: 13 02:45:18 -1670.564224 14.629368 BFGS: 14 02:45:20 -1675.117963 14.576526 BFGS: 15 02:45:21 -1679.492358 14.517972 BFGS: 16 02:45:22 -1683.672220 14.456224 BFGS: 17 02:45:23 -1687.654611 14.390927 BFGS: 18 02:45:25 -1691.444725 14.323643 BFGS: 19 02:45:26 -1695.055520 14.257637 BFGS: 20 02:45:27 -1698.500885 14.192549 BFGS: 21 02:45:29 -1701.795236 14.127640 BFGS: 22 02:45:29 -1704.953442 14.064549 BFGS: 23 02:45:30 -1707.986639 14.002227 BFGS: 24 02:45:31 -1710.906690 13.941775 BFGS: 25 02:45:33 -1713.725987 13.883268 BFGS: 26 02:45:34 -1716.456477 13.827633 BFGS: 27 02:45:35 -1719.109635 13.773763 BFGS: 28 02:45:37 -1721.694941 13.720836 BFGS: 29 02:45:38 -1724.221659 13.669550 BFGS: 30 02:45:39 -1726.697981 13.619774 BFGS: 31 02:45:41 -1729.131318 13.572272 BFGS: 32 02:45:42 -1731.528583 13.525458 BFGS: 33 02:45:43 -1733.894568 13.480122 BFGS: 34 02:45:45 -1736.233691 13.436112 BFGS: 35 02:45:46 -1738.549791 13.391940 BFGS: 36 02:45:47 -1740.847089 13.349478 BFGS: 37 02:45:48 -1743.128381 13.306737 BFGS: 38 02:45:50 -1745.397014 13.264682 BFGS: 39 02:45:51 -1747.654704 13.222357 BFGS: 40 02:45:52 -1749.903682 13.179827 BFGS: 41 02:45:54 -1752.144106 13.136632 BFGS: 42 02:45:55 -1754.377436 13.094195 BFGS: 43 02:45:56 -1756.604474 13.051142 BFGS: 44 02:45:57 -1758.825728 13.007359 BFGS: 45 02:45:58 -1761.041543 12.963312 BFGS: 46 02:46:00 -1763.251976 12.918957 BFGS: 47 02:46:01 -1765.456887 12.874317 BFGS: 48 02:46:02 -1767.655970 12.829385 BFGS: 49 02:46:03 -1769.848872 12.785140 BFGS: 50 02:46:04 -1772.035163 12.739765 BFGS: 51 02:46:06 -1774.214043 12.695148 BFGS: 52 02:46:07 -1776.385009 12.650396 BFGS: 53 02:46:08 -1778.547392 12.605687 BFGS: 54 02:46:09 -1780.701364 12.560428 BFGS: 55 02:46:10 -1782.845731 12.515263 BFGS: 56 02:46:11 -1784.980751 12.469801 BFGS: 57 02:46:13 -1787.105914 12.424493 BFGS: 58 02:46:14 -1789.221340 12.379846 BFGS: 59 02:46:15 -1791.326947 12.335008 BFGS: 60 02:46:17 -1793.423150 12.290927 BFGS: 61 02:46:18 -1795.510044 12.247565 BFGS: 62 02:46:19 -1797.588649 12.203528 BFGS: 63 02:46:21 -1799.658200 12.159775 BFGS: 64 02:46:22 -1801.718774 12.116331 BFGS: 65 02:46:23 -1803.770427 12.074132 BFGS: 66 02:46:25 -1805.813751 12.031266 BFGS: 67 02:46:26 -1807.847813 11.988731 BFGS: 68 02:46:28 -1809.872570 11.948922 BFGS: 69 02:46:29 -1811.887435 11.908067 BFGS: 70 02:46:31 -1813.893358 11.868017 BFGS: 71 02:46:32 -1815.888924 11.827999 BFGS: 72 02:46:33 -1817.873633 11.788525 BFGS: 73 02:46:34 -1819.847059 11.749639 BFGS: 74 02:46:35 -1821.808558 11.710593 BFGS: 75 02:46:36 -1823.757788 11.672677 BFGS: 76 02:46:37 -1825.694479 11.636905 BFGS: 77 02:46:39 -1827.619301 11.600009 BFGS: 78 02:46:40 -1829.530856 11.564640 BFGS: 79 02:46:41 -1831.429279 11.529621 BFGS: 80 02:46:42 -1833.314531 11.497618 BFGS: 81 02:46:44 -1835.187073 11.465420 BFGS: 82 02:46:45 -1837.046390 11.433387 BFGS: 83 02:46:46 -1838.893547 11.402775 BFGS: 84 02:46:47 -1840.728288 11.372636 BFGS: 85 02:46:48 -1842.551208 11.343092 BFGS: 86 02:46:49 -1844.362414 11.314616 BFGS: 87 02:46:51 -1846.162457 11.286648 BFGS: 88 02:46:52 -1847.951518 11.260078 BFGS: 89 02:46:53 -1849.730049 11.233515 BFGS: 90 02:46:55 -1851.498200 11.208687 BFGS: 91 02:46:56 -1853.256581 11.183548 BFGS: 92 02:46:57 -1855.005240 11.158830 BFGS: 93 02:46:58 -1856.744484 11.134429 BFGS: 94 02:46:59 -1858.474484 11.110565 BFGS: 95 02:47:00 -1860.195589 11.086951 BFGS: 96 02:47:02 -1861.908154 11.065675 BFGS: 97 02:47:03 -1863.612412 11.042638 BFGS: 98 02:47:04 -1865.308501 11.019945 BFGS: 99 02:47:05 -1866.996566 10.997394 BFGS: 100 02:47:07 -1868.676793 10.975114 BFGS: 101 02:47:08 -1870.349382 10.952924 BFGS: 102 02:47:10 -1872.014497 10.931899 BFGS: 103 02:47:11 -1873.672656 10.911877 BFGS: 104 02:47:12 -1875.323538 10.890123 BFGS: 105 02:47:14 -1876.967677 10.868856 BFGS: 106 02:47:15 -1878.605031 10.847238 BFGS: 107 02:47:16 -1880.235720 10.825547 BFGS: 108 02:47:17 -1881.859859 10.804016 BFGS: 109 02:47:18 -1883.477627 10.782367 BFGS: 110 02:47:19 -1885.089181 10.761809 BFGS: 111 02:47:20 -1886.694670 10.740122 BFGS: 112 02:47:21 -1888.294090 10.719021 BFGS: 113 02:47:23 -1889.887707 10.697284 BFGS: 114 02:47:24 -1891.475656 10.676630 BFGS: 115 02:47:24 -1893.057975 10.655800 BFGS: 116 02:47:26 -1894.634844 10.635702 BFGS: 117 02:47:26 -1896.206505 10.613816 BFGS: 118 02:47:28 -1897.772824 10.593238 BFGS: 119 02:47:29 -1899.334087 10.571205 BFGS: 120 02:47:30 -1900.890247 10.549340 BFGS: 121 02:47:32 -1902.441612 10.528811 BFGS: 122 02:47:33 -1903.988326 10.508696 BFGS: 123 02:47:34 -1905.530384 10.486423 BFGS: 124 02:47:35 -1907.067974 10.465998 BFGS: 125 02:47:36 -1908.601242 10.444558 BFGS: 126 02:47:37 -1910.130289 10.423334 BFGS: 127 02:47:39 -1911.655192 10.400859 BFGS: 128 02:47:40 -1913.176034 10.378584 BFGS: 129 02:47:41 -1914.692956 10.356035 BFGS: 130 02:47:42 -1916.206042 10.333650 BFGS: 131 02:47:44 -1917.716015 10.314171 BFGS: 132 02:47:45 -1919.222844 10.292794 BFGS: 133 02:47:47 -1920.726469 10.271709 BFGS: 134 02:47:48 -1922.227080 10.249327 BFGS: 135 02:47:49 -1923.724778 10.226804 BFGS: 136 02:47:51 -1925.219824 10.204811 BFGS: 137 02:47:52 -1926.712476 10.183700 BFGS: 138 02:47:53 -1928.202848 10.161228 BFGS: 139 02:47:54 -1929.691149 10.138703 BFGS: 140 02:47:55 -1931.177795 10.117157 BFGS: 141 02:47:55 -1932.662771 10.095617 BFGS: 142 02:47:56 -1934.146529 10.073068 BFGS: 143 02:47:58 -1935.629056 10.050548 BFGS: 144 02:47:58 -1937.110729 10.027918 BFGS: 145 02:48:00 -1938.591680 10.005317 BFGS: 146 02:48:01 -1940.072165 9.982564 BFGS: 147 02:48:03 -1941.552481 9.960774 BFGS: 148 02:48:04 -1943.032794 9.938797 BFGS: 149 02:48:05 -1944.513307 9.916248 BFGS: 150 02:48:06 -1945.994078 9.892955 BFGS: 151 02:48:07 -1947.475117 9.869466 BFGS: 152 02:48:09 -1948.956549 9.846128 BFGS: 153 02:48:10 -1950.438383 9.822013 BFGS: 154 02:48:12 -1951.920843 9.798941 BFGS: 155 02:48:13 -1953.404498 9.774164 BFGS: 156 02:48:14 -1954.888611 9.749378 BFGS: 157 02:48:16 -1956.372181 9.723352 BFGS: 158 02:48:17 -1957.854713 9.697476 BFGS: 159 02:48:18 -1959.335731 9.669598 BFGS: 160 02:48:19 -1960.814832 9.642120 BFGS: 161 02:48:20 -1962.290489 9.613745 BFGS: 162 02:48:22 -1963.761049 9.581923 BFGS: 163 02:48:23 -1965.225710 9.549887 BFGS: 164 02:48:24 -1966.682976 9.514691 BFGS: 165 02:48:25 -1968.132158 9.479046 BFGS: 166 02:48:26 -1969.571627 9.440078 BFGS: 167 02:48:28 -1971.000643 9.401022 BFGS: 168 02:48:29 -1972.417941 9.359943 BFGS: 169 02:48:30 -1973.822506 9.314778 BFGS: 170 02:48:32 -1975.213322 9.271409 BFGS: 171 02:48:33 -1976.590192 9.222001 BFGS: 172 02:48:35 -1977.951954 9.171470 BFGS: 173 02:48:36 -1979.298387 9.117850 BFGS: 174 02:48:37 -1980.629147 9.063208 BFGS: 175 02:48:39 -1981.943918 9.005503 BFGS: 176 02:48:40 -1983.243099 8.946882 BFGS: 177 02:48:41 -1984.526882 8.887323 BFGS: 178 02:48:42 -1985.795327 8.824033 BFGS: 179 02:48:44 -1987.048915 8.758981 BFGS: 180 02:48:45 -1988.288122 8.692332 BFGS: 181 02:48:47 -1989.513351 8.625064 BFGS: 182 02:48:48 -1990.725372 8.557283 BFGS: 183 02:48:49 -1991.924156 8.487281 BFGS: 184 02:48:51 -1993.110394 8.414709 BFGS: 185 02:48:52 -1994.284407 8.340873 BFGS: 186 02:48:54 -1995.446901 8.265724 BFGS: 187 02:48:56 -1996.598042 8.189475 BFGS: 188 02:48:58 -1997.738416 8.111966 BFGS: 189 02:48:58 -1998.868160 8.034469 BFGS: 190 02:48:59 -1999.987575 7.958110 BFGS: 191 02:49:01 -2001.097220 7.877581 BFGS: 192 02:49:02 -2002.197316 7.796256 BFGS: 193 02:49:02 -2003.287639 7.714239 BFGS: 194 02:49:03 -2004.368533 7.632416 BFGS: 195 02:49:05 -2005.439826 7.548512 BFGS: 196 02:49:06 -2006.501671 7.463020 BFGS: 197 02:49:07 -2007.554549 7.378220 BFGS: 198 02:49:08 -2008.598202 7.290661 BFGS: 199 02:49:09 -2009.633137 7.203008 BFGS: 200 02:49:11 -2010.659079 7.113983 BFGS: 201 02:49:12 -2011.676874 7.025030 BFGS: 202 02:49:13 -2012.684735 6.934072 BFGS: 203 02:49:15 -2013.684635 6.842815 BFGS: 204 02:49:16 -2014.675033 6.751161 BFGS: 205 02:49:17 -2015.657952 6.657670 BFGS: 206 02:49:18 -2016.631091 6.564858 BFGS: 207 02:49:20 -2017.596646 6.471085 BFGS: 208 02:49:21 -2018.551943 6.377089 BFGS: 209 02:49:22 -2019.498841 6.280039 BFGS: 210 02:49:24 -2020.436685 6.183337 BFGS: 211 02:49:25 -2021.367111 6.084907 BFGS: 212 02:49:27 -2022.289320 5.987147 BFGS: 213 02:49:28 -2023.203345 5.886880 BFGS: 214 02:49:30 -2024.109154 5.787017 BFGS: 215 02:49:31 -2025.007435 5.685276 BFGS: 216 02:49:32 -2025.897854 5.584351 BFGS: 217 02:49:33 -2026.780646 5.481639 BFGS: 218 02:49:34 -2027.655430 5.378950 BFGS: 219 02:49:36 -2028.522624 5.274227 BFGS: 220 02:49:37 -2029.382768 5.169886 BFGS: 221 02:49:38 -2030.235533 5.064799 BFGS: 222 02:49:40 -2031.081344 4.958083 BFGS: 223 02:49:41 -2031.920117 4.850736 BFGS: 224 02:49:42 -2032.752611 4.742723 BFGS: 225 02:49:44 -2033.577755 4.681666 BFGS: 226 02:49:45 -2034.397083 4.746709 BFGS: 227 02:49:46 -2035.208658 4.818116 BFGS: 228 02:49:48 -2036.014138 4.883775 BFGS: 229 02:49:49 -2036.812619 4.954572 BFGS: 230 02:49:50 -2037.606006 5.022054 BFGS: 231 02:49:51 -2038.392409 5.092431 BFGS: 232 02:49:53 -2039.173947 5.160326 BFGS: 233 02:49:54 -2039.949354 5.228221 BFGS: 234 02:49:56 -2040.719315 5.299289 BFGS: 235 02:49:58 -2041.483695 5.370301 BFGS: 236 02:50:00 -2042.243880 5.438780 BFGS: 237 02:50:01 -2042.998606 5.511077 BFGS: 238 02:50:03 -2043.749273 5.578593 BFGS: 239 02:50:04 -2044.494755 5.652458 BFGS: 240 02:50:06 -2045.236214 5.719364 BFGS: 241 02:50:07 -2045.973155 5.794935 BFGS: 242 02:50:09 -2046.706392 5.859607 BFGS: 243 02:50:10 -2047.433808 5.939096 BFGS: 244 02:50:11 -2048.158303 6.002977 BFGS: 245 02:50:13 -2048.878269 6.086620 BFGS: 246 02:50:14 -2049.595657 6.151390 BFGS: 247 02:50:16 -2050.306962 6.238223 BFGS: 248 02:50:17 -2051.016097 6.303956 BFGS: 249 02:50:19 -2051.721442 6.391517 BFGS: 250 02:50:20 -2052.425149 6.464845 BFGS: 251 02:50:22 -2053.124741 6.549438 BFGS: 252 02:50:23 -2053.821987 6.628276 BFGS: 253 02:50:24 -2054.516831 6.714963 BFGS: 254 02:50:25 -2055.210852 6.803045 BFGS: 255 02:50:26 -2055.902440 6.896121 BFGS: 256 02:50:27 -2056.592101 6.987238 BFGS: 257 02:50:29 -2057.280056 7.080935 BFGS: 258 02:50:30 -2057.970110 7.182852 BFGS: 259 02:50:31 -2058.659230 7.286687 BFGS: 260 02:50:33 -2059.351351 7.397057 BFGS: 261 02:50:34 -2060.044052 7.509349 BFGS: 262 02:50:35 -2060.743427 7.629904 BFGS: 263 02:50:36 -2061.451120 7.759513 BFGS: 264 02:50:38 -2062.169045 7.891068 BFGS: 265 02:50:39 -2062.907979 8.042302 BFGS: 266 02:50:40 -2063.673494 8.187715 BFGS: 267 02:50:41 -2064.474283 8.368656 BFGS: 268 02:50:42 -2065.316732 8.534219 BFGS: 269 02:50:44 -2066.204043 8.750015 BFGS: 270 02:50:45 -2067.136010 8.958202 BFGS: 271 02:50:46 -2068.159098 9.217151 BFGS: 272 02:50:48 -2069.333253 9.438621 BFGS: 273 02:50:49 -2070.676984 9.721558 BFGS: 274 02:50:50 -2072.229668 9.864440 BFGS: 275 02:50:52 -2073.962830 10.061341 BFGS: 276 02:50:53 -2075.996969 10.165387 BFGS: 277 02:50:55 -2078.215340 10.131048 BFGS: 278 02:50:56 -2080.521722 9.916055 BFGS: 279 02:50:57 -2082.873566 9.530508 BFGS: 280 02:50:58 -2085.279485 8.866282 BFGS: 281 02:51:00 -2087.643453 7.879789 BFGS: 282 02:51:01 -2089.941122 6.643248 BFGS: 283 02:51:03 -2092.089199 6.077327 BFGS: 284 02:51:04 -2094.151079 6.241502 BFGS: 285 02:51:06 -2095.630126 6.250860 BFGS: 286 02:51:07 -2097.346485 5.583342 BFGS: 287 02:51:09 -2101.031427 5.825096 BFGS: 288 02:51:10 -2107.494968 4.968870 BFGS: 289 02:51:11 -2111.286471 4.397868 BFGS: 290 02:51:12 -2114.186335 3.624350 BFGS: 291 02:51:13 -2116.506927 3.267633 BFGS: 292 02:51:15 -2117.819180 2.669036 BFGS: 293 02:51:16 -2118.124089 2.557694 BFGS: 294 02:51:17 -2118.429706 2.194745 BFGS: 295 02:51:18 -2119.130437 1.940393 BFGS: 296 02:51:19 -2119.972450 1.265331 BFGS: 297 02:51:20 -2120.507234 0.948613 BFGS: 298 02:51:22 -2120.669105 0.629778 BFGS: 299 02:51:23 -2120.754044 0.599536 BFGS: 300 02:51:24 -2120.805487 0.526396 BFGS: 301 02:51:25 -2120.863175 0.471099 BFGS: 302 02:51:26 -2120.874428 0.458559 BFGS: 303 02:51:27 -2120.881305 0.443762 BFGS: 304 02:51:29 -2120.885609 0.426923 BFGS: 305 02:51:30 -2120.888458 0.413308 BFGS: 306 02:51:31 -2120.890349 0.403032 BFGS: 307 02:51:32 -2120.891434 0.395502 BFGS: 308 02:51:33 -2120.892289 0.390208 BFGS: 309 02:51:34 -2120.892774 0.387669 BFGS: 310 02:51:35 -2120.893299 0.384393 BFGS: 311 02:51:37 -2120.893393 0.384585 BFGS: 312 02:51:38 -2120.893452 0.385280 BFGS: 313 02:51:40 -2120.893472 0.385677 BFGS: 314 02:51:42 -2120.893486 0.386335 BFGS: 315 02:51:43 -2120.893489 0.386415 BFGS: 316 02:51:45 -2120.893501 0.386906 BFGS: 317 02:51:46 -2120.893526 0.387065 BFGS: 318 02:51:48 -2120.893590 0.387287 BFGS: 319 02:51:49 -2120.893772 0.387434 BFGS: 320 02:51:51 -2120.894230 0.386852 BFGS: 321 02:51:53 -2120.895429 0.383862 BFGS: 322 02:51:54 -2120.898456 0.373753 BFGS: 323 02:51:56 -2120.905762 0.345339 BFGS: 324 02:51:57 -2120.921269 0.394351 BFGS: 325 02:51:58 -2120.946089 0.363943 BFGS: 326 02:51:59 -2120.969059 0.215693 BFGS: 327 02:52:00 -2120.977889 0.063620 BFGS: 328 02:52:01 -2120.979142 0.008636 BFGS: 329 02:52:03 -2120.979196 0.001675 BFGS: 330 02:52:04 -2120.979197 0.001290 BFGS: 331 02:52:06 -2120.979197 0.000142 BFGS: 332 02:52:07 -2120.979197 0.000036 BFGS: 333 02:52:08 -2120.979197 0.000010 BFGS: 334 02:52:09 -2120.979197 0.000002 BFGS: 335 02:52:11 -2120.979197 0.000000 BFGS: 336 02:52:12 -2120.979197 0.000000 BFGS: 337 02:52:13 -2120.979197 0.000000 Minimization converged after 337 steps. Maximum force component: 3.2415728466804287e-09 eV/Angstrom Maximum stress component: 3.208572669808714e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', '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', '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', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn'] basis = [[6.57115591e-01 0.00000000e+00 1.81019281e-34] [3.42884409e-01 9.80516451e-34 0.00000000e+00] [0.00000000e+00 6.57115591e-01 0.00000000e+00] [0.00000000e+00 3.42884409e-01 1.07549068e-33] [0.00000000e+00 0.00000000e+00 6.57115591e-01] [7.79696732e-34 0.00000000e+00 3.42884409e-01] [6.31075617e-01 0.00000000e+00 5.00000000e-01] [3.68924383e-01 3.01571125e-35 5.00000000e-01] [5.00000000e-01 6.31075617e-01 0.00000000e+00] [5.00000000e-01 3.68924383e-01 3.14752791e-35] [0.00000000e+00 5.00000000e-01 6.31075617e-01] [0.00000000e+00 5.00000000e-01 3.68924383e-01] [8.40893724e-01 5.00000000e-01 5.00000000e-01] [1.59106276e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.40893724e-01 5.00000000e-01] [5.00000000e-01 1.59106276e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.40893724e-01] [5.00000000e-01 5.00000000e-01 1.59106276e-01] [0.00000000e+00 8.33900127e-01 8.93095566e-01] [3.29129252e-35 1.66099873e-01 8.93095566e-01] [1.03692286e-35 8.33900127e-01 1.06904434e-01] [0.00000000e+00 1.66099873e-01 1.06904434e-01] [8.93095566e-01 3.83243864e-36 8.33900127e-01] [8.93095566e-01 4.91565736e-36 1.66099873e-01] [1.06904434e-01 1.03183993e-35 8.33900127e-01] [1.06904434e-01 0.00000000e+00 1.66099873e-01] [8.33900127e-01 8.93095566e-01 1.19867195e-35] [1.66099873e-01 8.93095566e-01 1.32233900e-35] [8.33900127e-01 1.06904434e-01 2.73794354e-36] [1.66099873e-01 1.06904434e-01 0.00000000e+00] [0.00000000e+00 7.05286552e-01 5.99143360e-01] [0.00000000e+00 2.94713448e-01 5.99143360e-01] [0.00000000e+00 7.05286552e-01 4.00856640e-01] [8.50517424e-36 2.94713448e-01 4.00856640e-01] [5.99143360e-01 0.00000000e+00 7.05286552e-01] [5.99143360e-01 0.00000000e+00 2.94713448e-01] [4.00856640e-01 0.00000000e+00 7.05286552e-01] [4.00856640e-01 2.81722088e-35 2.94713448e-01] [7.05286552e-01 5.99143360e-01 0.00000000e+00] [2.94713448e-01 5.99143360e-01 0.00000000e+00] [7.05286552e-01 4.00856640e-01 0.00000000e+00] [2.94713448e-01 4.00856640e-01 0.00000000e+00] [5.00000000e-01 6.61431477e-01 6.03478338e-01] [5.00000000e-01 3.38568523e-01 6.03478338e-01] [5.00000000e-01 6.61431477e-01 3.96521662e-01] [5.00000000e-01 3.38568523e-01 3.96521662e-01] [6.03478338e-01 5.00000000e-01 6.61431477e-01] [6.03478338e-01 5.00000000e-01 3.38568523e-01] [3.96521662e-01 5.00000000e-01 6.61431477e-01] [3.96521662e-01 5.00000000e-01 3.38568523e-01] [6.61431477e-01 6.03478338e-01 5.00000000e-01] [3.38568523e-01 6.03478338e-01 5.00000000e-01] [6.61431477e-01 3.96521662e-01 5.00000000e-01] [3.38568523e-01 3.96521662e-01 5.00000000e-01] [5.00000000e-01 9.02318912e-01 8.97894234e-01] [5.00000000e-01 9.76810879e-02 8.97894234e-01] [5.00000000e-01 9.02318912e-01 1.02105766e-01] [5.00000000e-01 9.76810879e-02 1.02105766e-01] [8.97894234e-01 5.00000000e-01 9.02318912e-01] [8.97894234e-01 5.00000000e-01 9.76810879e-02] [1.02105766e-01 5.00000000e-01 9.02318912e-01] [1.02105766e-01 5.00000000e-01 9.76810879e-02] [9.02318912e-01 8.97894234e-01 5.00000000e-01] [9.76810879e-02 8.97894234e-01 5.00000000e-01] [9.02318912e-01 1.02105766e-01 5.00000000e-01] [9.76810879e-02 1.02105766e-01 5.00000000e-01] [8.85893087e-01 8.24793858e-01 2.84262994e-01] [1.14106913e-01 1.75206142e-01 2.84262994e-01] [1.14106913e-01 8.24793858e-01 7.15737006e-01] [8.85893087e-01 1.75206142e-01 7.15737006e-01] [2.84262994e-01 8.85893087e-01 8.24793858e-01] [2.84262994e-01 1.14106913e-01 1.75206142e-01] [7.15737006e-01 1.14106913e-01 8.24793858e-01] [7.15737006e-01 8.85893087e-01 1.75206142e-01] [8.24793858e-01 2.84262994e-01 8.85893087e-01] [1.75206142e-01 2.84262994e-01 1.14106913e-01] [8.24793858e-01 7.15737006e-01 1.14106913e-01] [1.75206142e-01 7.15737006e-01 8.85893087e-01] [1.14106913e-01 1.75206142e-01 7.15737006e-01] [8.85893087e-01 8.24793858e-01 7.15737006e-01] [8.85893087e-01 1.75206142e-01 2.84262994e-01] [1.14106913e-01 8.24793858e-01 2.84262994e-01] [7.15737006e-01 1.14106913e-01 1.75206142e-01] [7.15737006e-01 8.85893087e-01 8.24793858e-01] [2.84262994e-01 8.85893087e-01 1.75206142e-01] [2.84262994e-01 1.14106913e-01 8.24793858e-01] [1.75206142e-01 7.15737006e-01 1.14106913e-01] [8.24793858e-01 7.15737006e-01 8.85893087e-01] [1.75206142e-01 2.84262994e-01 8.85893087e-01] [8.24793858e-01 2.84262994e-01 1.14106913e-01] [6.23839296e-01 6.84567190e-01 1.93721326e-01] [3.76160704e-01 3.15432810e-01 1.93721326e-01] [3.76160704e-01 6.84567190e-01 8.06278674e-01] [6.23839296e-01 3.15432810e-01 8.06278674e-01] [1.93721326e-01 6.23839296e-01 6.84567190e-01] [1.93721326e-01 3.76160704e-01 3.15432810e-01] [8.06278674e-01 3.76160704e-01 6.84567190e-01] [8.06278674e-01 6.23839296e-01 3.15432810e-01] [6.84567190e-01 1.93721326e-01 6.23839296e-01] [3.15432810e-01 1.93721326e-01 3.76160704e-01] [6.84567190e-01 8.06278674e-01 3.76160704e-01] [3.15432810e-01 8.06278674e-01 6.23839296e-01] [3.76160704e-01 3.15432810e-01 8.06278674e-01] [6.23839296e-01 6.84567190e-01 8.06278674e-01] [6.23839296e-01 3.15432810e-01 1.93721326e-01] [3.76160704e-01 6.84567190e-01 1.93721326e-01] [8.06278674e-01 3.76160704e-01 3.15432810e-01] [8.06278674e-01 6.23839296e-01 6.84567190e-01] [1.93721326e-01 6.23839296e-01 3.15432810e-01] [1.93721326e-01 3.76160704e-01 6.84567190e-01] [3.15432810e-01 8.06278674e-01 3.76160704e-01] [6.84567190e-01 8.06278674e-01 6.23839296e-01] [3.15432810e-01 1.93721326e-01 6.23839296e-01] [6.84567190e-01 1.93721326e-01 3.76160704e-01] [1.03517835e-36 6.44001723e-01 7.90150311e-01] [3.79618779e-36 3.55998277e-01 7.90150311e-01] [0.00000000e+00 6.44001723e-01 2.09849689e-01] [0.00000000e+00 3.55998277e-01 2.09849689e-01] [7.90150311e-01 0.00000000e+00 6.44001723e-01] [7.90150311e-01 0.00000000e+00 3.55998277e-01] [2.09849689e-01 6.97838041e-38 6.44001723e-01] [2.09849689e-01 0.00000000e+00 3.55998277e-01] [6.44001723e-01 7.90150311e-01 0.00000000e+00] [3.55998277e-01 7.90150311e-01 0.00000000e+00] [6.44001723e-01 2.09849689e-01 1.43948753e-36] [3.55998277e-01 2.09849689e-01 0.00000000e+00] [5.00000000e-01 8.23752454e-01 7.15676319e-01] [5.00000000e-01 1.76247546e-01 7.15676319e-01] [5.00000000e-01 8.23752454e-01 2.84323681e-01] [5.00000000e-01 1.76247546e-01 2.84323681e-01] [7.15676319e-01 5.00000000e-01 8.23752454e-01] [7.15676319e-01 5.00000000e-01 1.76247546e-01] [2.84323681e-01 5.00000000e-01 8.23752454e-01] [2.84323681e-01 5.00000000e-01 1.76247546e-01] [8.23752454e-01 7.15676319e-01 5.00000000e-01] [1.76247546e-01 7.15676319e-01 5.00000000e-01] [8.23752454e-01 2.84323681e-01 5.00000000e-01] [1.76247546e-01 2.84323681e-01 5.00000000e-01]] cellpar = Cell([[11.432131063427322, 2.9746928356035233e-36, 0.0], [-2.2014446550003954e-35, 11.432131063427322, 0.0], [0.0, 0.0, 11.432131063427322]]) forces = [[-2.04458195e-09 -5.32009583e-46 0.00000000e+00] [ 2.04458195e-09 5.32009583e-46 0.00000000e+00] [ 3.93717845e-45 -2.04458195e-09 0.00000000e+00] [-2.34853158e-32 2.04458195e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -2.04458195e-09] [ 0.00000000e+00 0.00000000e+00 2.04458195e-09] [ 2.29528855e-09 5.97244588e-46 0.00000000e+00] [-2.29528855e-09 -5.97244588e-46 0.00000000e+00] [-4.41995520e-45 2.29528855e-09 0.00000000e+00] [ 4.41995520e-45 -2.29528855e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 2.29528855e-09] [ 0.00000000e+00 0.00000000e+00 -2.29528855e-09] [-3.24157285e-09 -8.43472094e-46 0.00000000e+00] [ 3.24157285e-09 8.43472094e-46 0.00000000e+00] [ 6.24218108e-45 -3.24157285e-09 0.00000000e+00] [-6.24218108e-45 3.24157285e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.24157285e-09] [ 0.00000000e+00 0.00000000e+00 3.24157285e-09] [-9.39412631e-31 1.11786127e-09 -1.91189069e-09] [ 3.75765052e-31 -1.11786127e-09 -1.91189069e-09] [ 7.51530105e-31 1.11786127e-09 1.91189069e-09] [-3.75765052e-31 -1.11786127e-09 1.91189069e-09] [-1.91189069e-09 -7.51530105e-31 1.11786127e-09] [-1.91189069e-09 3.75765052e-31 -1.11786127e-09] [ 1.91189069e-09 7.51530105e-31 1.11786127e-09] [ 1.91189069e-09 -3.75765052e-31 -1.11786127e-09] [ 1.11786127e-09 -1.91189069e-09 -3.75765052e-31] [-1.11786127e-09 -1.91189069e-09 3.75765052e-31] [ 1.11786127e-09 1.91189069e-09 7.51530105e-31] [-1.11786127e-09 1.91189069e-09 -3.75765052e-31] [-9.46214011e-46 4.91370181e-10 -9.19171256e-10] [ 9.46214011e-46 -4.91370181e-10 -9.19171256e-10] [-9.46214011e-46 4.91370181e-10 9.19171256e-10] [ 9.46214011e-46 -4.91370181e-10 9.19171256e-10] [-9.19171256e-10 -2.39172568e-46 4.91370181e-10] [-9.19171256e-10 -2.39172568e-46 -4.91370181e-10] [ 9.19171256e-10 2.39172568e-46 4.91370181e-10] [ 9.19171256e-10 2.39172568e-46 -4.91370181e-10] [ 4.91370181e-10 -9.19171256e-10 0.00000000e+00] [-4.91370181e-10 -9.19171256e-10 0.00000000e+00] [ 4.91370181e-10 9.19171256e-10 0.00000000e+00] [-4.91370181e-10 9.19171256e-10 0.00000000e+00] [-5.34406063e-45 2.77517772e-09 -3.54202902e-10] [ 5.34406063e-45 -2.77517772e-09 -3.54202902e-10] [-5.34406063e-45 2.77517772e-09 3.54202902e-10] [ 5.34406063e-45 -2.77517772e-09 3.54202902e-10] [-3.54202902e-10 -9.21652165e-47 2.77517772e-09] [-3.54202902e-10 -9.21652165e-47 -2.77517772e-09] [ 3.54202902e-10 9.21652165e-47 2.77517772e-09] [ 3.54202902e-10 9.21652165e-47 -2.77517772e-09] [ 2.77517772e-09 -3.54202902e-10 0.00000000e+00] [-2.77517772e-09 -3.54202902e-10 0.00000000e+00] [ 2.77517772e-09 3.54202902e-10 0.00000000e+00] [-2.77517772e-09 3.54202902e-10 0.00000000e+00] [ 5.55160939e-45 -2.88295806e-09 -2.56255899e-10] [-5.55160939e-45 2.88295806e-09 -2.56255899e-10] [ 5.55160939e-45 -2.88295806e-09 2.56255899e-10] [-5.55160939e-45 2.88295806e-09 2.56255899e-10] [-2.56255899e-10 -6.66789580e-47 -2.88295806e-09] [-2.56255899e-10 -6.66789580e-47 2.88295806e-09] [ 2.56255899e-10 6.66789580e-47 -2.88295806e-09] [ 2.56255899e-10 6.66789580e-47 2.88295806e-09] [-2.88295806e-09 -2.56255899e-10 0.00000000e+00] [ 2.88295806e-09 -2.56255899e-10 0.00000000e+00] [-2.88295806e-09 2.56255899e-10 0.00000000e+00] [ 2.88295806e-09 2.56255899e-10 0.00000000e+00] [-6.85439258e-12 -3.59906668e-10 -1.13126180e-09] [ 6.85439258e-12 3.59906668e-10 -1.13126180e-09] [ 6.85439258e-12 -3.59906668e-10 1.13126180e-09] [-6.85439258e-12 3.59906668e-10 1.13126180e-09] [-1.13126180e-09 -6.85439258e-12 -3.59906668e-10] [-1.13126180e-09 6.85439258e-12 3.59906668e-10] [ 1.13126180e-09 6.85439258e-12 -3.59906668e-10] [ 1.13126180e-09 -6.85439258e-12 3.59906668e-10] [-3.59906668e-10 -1.13126180e-09 -6.85439258e-12] [ 3.59906668e-10 -1.13126180e-09 6.85439258e-12] [-3.59906668e-10 1.13126180e-09 6.85439258e-12] [ 3.59906668e-10 1.13126180e-09 -6.85439258e-12] [ 6.85439258e-12 3.59906668e-10 1.13126180e-09] [-6.85439258e-12 -3.59906668e-10 1.13126180e-09] [-6.85439258e-12 3.59906668e-10 -1.13126180e-09] [ 6.85439258e-12 -3.59906668e-10 -1.13126180e-09] [ 1.13126180e-09 6.85439258e-12 3.59906668e-10] [ 1.13126180e-09 -6.85439258e-12 -3.59906668e-10] [-1.13126180e-09 -6.85439258e-12 3.59906668e-10] [-1.13126180e-09 6.85439258e-12 -3.59906668e-10] [ 3.59906668e-10 1.13126180e-09 6.85439258e-12] [-3.59906668e-10 1.13126180e-09 -6.85439258e-12] [ 3.59906668e-10 -1.13126180e-09 -6.85439258e-12] [-3.59906668e-10 -1.13126180e-09 6.85439258e-12] [ 5.17410253e-11 1.26079149e-10 -6.77735730e-10] [-5.17410253e-11 -1.26079149e-10 -6.77735730e-10] [-5.17410253e-11 1.26079149e-10 6.77735730e-10] [ 5.17410253e-11 -1.26079149e-10 6.77735730e-10] [-6.77735730e-10 5.17410253e-11 1.26079149e-10] [-6.77735730e-10 -5.17410253e-11 -1.26079149e-10] [ 6.77735730e-10 -5.17410253e-11 1.26079149e-10] [ 6.77735730e-10 5.17410253e-11 -1.26079149e-10] [ 1.26079149e-10 -6.77735730e-10 5.17410253e-11] [-1.26079149e-10 -6.77735730e-10 -5.17410253e-11] [ 1.26079149e-10 6.77735730e-10 -5.17410253e-11] [-1.26079149e-10 6.77735730e-10 5.17410253e-11] [-5.17410253e-11 -1.26079149e-10 6.77735730e-10] [ 5.17410253e-11 1.26079149e-10 6.77735730e-10] [ 5.17410253e-11 -1.26079149e-10 -6.77735730e-10] [-5.17410253e-11 1.26079149e-10 -6.77735730e-10] [ 6.77735730e-10 -5.17410253e-11 -1.26079149e-10] [ 6.77735730e-10 5.17410253e-11 1.26079149e-10] [-6.77735730e-10 5.17410253e-11 -1.26079149e-10] [-6.77735730e-10 -5.17410253e-11 1.26079149e-10] [-1.26079149e-10 6.77735730e-10 -5.17410253e-11] [ 1.26079149e-10 6.77735730e-10 5.17410253e-11] [-1.26079149e-10 -6.77735730e-10 5.17410253e-11] [ 1.26079149e-10 -6.77735730e-10 -5.17410253e-11] [ 2.48781630e-45 -1.29192628e-09 3.17091861e-10] [-2.48781630e-45 1.29192628e-09 3.17091861e-10] [ 2.48781630e-45 -1.29192628e-09 -3.17091861e-10] [-2.48781630e-45 1.29192628e-09 -3.17091861e-10] [ 3.17091861e-10 8.25087538e-47 -1.29192628e-09] [ 3.17091861e-10 8.25087538e-47 1.29192628e-09] [-3.17091861e-10 -8.25087538e-47 -1.29192628e-09] [-3.17091861e-10 -8.25087538e-47 1.29192628e-09] [-1.29192628e-09 3.17091861e-10 0.00000000e+00] [ 1.29192628e-09 3.17091861e-10 0.00000000e+00] [-1.29192628e-09 -3.17091861e-10 0.00000000e+00] [ 1.29192628e-09 -3.17091861e-10 0.00000000e+00] [-6.13568973e-45 3.18627175e-09 8.08436534e-10] [-6.57588842e-31 -3.18627175e-09 8.08436534e-10] [-6.13568973e-45 3.18627175e-09 -8.08436534e-10] [ 6.13568973e-45 -3.18627175e-09 -8.08436534e-10] [ 8.08436534e-10 2.10358887e-46 3.18627175e-09] [ 8.08436534e-10 2.10358887e-46 -3.18627175e-09] [-8.08436534e-10 -2.10358887e-46 3.18627175e-09] [-8.08436534e-10 -2.10358887e-46 -3.18627175e-09] [ 3.18627175e-09 8.08436534e-10 0.00000000e+00] [-3.18627175e-09 8.08436534e-10 0.00000000e+00] [ 3.18627175e-09 -8.08436534e-10 0.00000000e+00] [-3.18627175e-09 -8.08436534e-10 0.00000000e+00]] stress = [ 3.20857267e-11 3.20857267e-11 3.20857267e-11 0.00000000e+00 0.00000000e+00 -2.01198524e-33] energy per atom = -15.369414467973218 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0