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 13:47:38 -1587.065621 14.2797 BFGS: 1 13:47:39 -1605.382843 14.4423 BFGS: 2 13:47:41 -1613.574310 14.5852 BFGS: 3 13:47:42 -1619.894499 14.6623 BFGS: 4 13:47:43 -1625.487969 14.7098 BFGS: 5 13:47:43 -1630.762044 14.7409 BFGS: 6 13:47:44 -1635.896508 14.7612 BFGS: 7 13:47:44 -1640.979382 14.7728 BFGS: 8 13:47:46 -1646.041821 14.7712 BFGS: 9 13:47:47 -1651.081173 14.7623 BFGS: 10 13:47:47 -1656.080780 14.7421 BFGS: 11 13:47:48 -1661.015184 14.7130 BFGS: 12 13:47:48 -1665.853486 14.6752 BFGS: 13 13:47:49 -1670.564224 14.6294 BFGS: 14 13:47:49 -1675.117963 14.5765 BFGS: 15 13:47:50 -1679.492358 14.5180 BFGS: 16 13:47:51 -1683.672220 14.4562 BFGS: 17 13:47:51 -1687.654611 14.3909 BFGS: 18 13:47:52 -1691.444725 14.3236 BFGS: 19 13:47:53 -1695.055520 14.2576 BFGS: 20 13:47:54 -1698.500885 14.1925 BFGS: 21 13:47:55 -1701.795236 14.1276 BFGS: 22 13:47:56 -1704.953442 14.0645 BFGS: 23 13:47:56 -1707.986639 14.0022 BFGS: 24 13:47:57 -1710.906690 13.9418 BFGS: 25 13:47:58 -1713.725987 13.8833 BFGS: 26 13:47:59 -1716.456477 13.8276 BFGS: 27 13:48:00 -1719.109635 13.7738 BFGS: 28 13:48:01 -1721.694941 13.7208 BFGS: 29 13:48:02 -1724.221659 13.6695 BFGS: 30 13:48:02 -1726.697981 13.6198 BFGS: 31 13:48:03 -1729.131318 13.5723 BFGS: 32 13:48:03 -1731.528583 13.5255 BFGS: 33 13:48:04 -1733.894568 13.4801 BFGS: 34 13:48:04 -1736.233691 13.4361 BFGS: 35 13:48:04 -1738.549791 13.3919 BFGS: 36 13:48:04 -1740.847089 13.3495 BFGS: 37 13:48:04 -1743.128381 13.3067 BFGS: 38 13:48:05 -1745.397014 13.2647 BFGS: 39 13:48:05 -1747.654704 13.2224 BFGS: 40 13:48:05 -1749.903682 13.1798 BFGS: 41 13:48:05 -1752.144106 13.1366 BFGS: 42 13:48:05 -1754.377436 13.0942 BFGS: 43 13:48:06 -1756.604474 13.0511 BFGS: 44 13:48:06 -1758.825728 13.0074 BFGS: 45 13:48:06 -1761.041543 12.9633 BFGS: 46 13:48:06 -1763.251976 12.9190 BFGS: 47 13:48:06 -1765.456887 12.8743 BFGS: 48 13:48:07 -1767.655970 12.8294 BFGS: 49 13:48:08 -1769.848872 12.7851 BFGS: 50 13:48:09 -1772.035163 12.7398 BFGS: 51 13:48:10 -1774.214043 12.6951 BFGS: 52 13:48:11 -1776.385009 12.6504 BFGS: 53 13:48:12 -1778.547392 12.6057 BFGS: 54 13:48:13 -1780.701364 12.5604 BFGS: 55 13:48:14 -1782.845731 12.5153 BFGS: 56 13:48:15 -1784.980751 12.4698 BFGS: 57 13:48:15 -1787.105914 12.4245 BFGS: 58 13:48:16 -1789.221340 12.3798 BFGS: 59 13:48:17 -1791.326947 12.3350 BFGS: 60 13:48:17 -1793.423150 12.2909 BFGS: 61 13:48:18 -1795.510044 12.2476 BFGS: 62 13:48:19 -1797.588649 12.2035 BFGS: 63 13:48:20 -1799.658200 12.1598 BFGS: 64 13:48:21 -1801.718774 12.1163 BFGS: 65 13:48:22 -1803.770427 12.0741 BFGS: 66 13:48:22 -1805.813751 12.0313 BFGS: 67 13:48:23 -1807.847813 11.9887 BFGS: 68 13:48:24 -1809.872570 11.9489 BFGS: 69 13:48:25 -1811.887435 11.9081 BFGS: 70 13:48:26 -1813.893358 11.8680 BFGS: 71 13:48:27 -1815.888924 11.8280 BFGS: 72 13:48:27 -1817.873633 11.7885 BFGS: 73 13:48:28 -1819.847059 11.7496 BFGS: 74 13:48:29 -1821.808558 11.7106 BFGS: 75 13:48:29 -1823.757788 11.6727 BFGS: 76 13:48:30 -1825.694479 11.6369 BFGS: 77 13:48:31 -1827.619301 11.6000 BFGS: 78 13:48:31 -1829.530856 11.5646 BFGS: 79 13:48:32 -1831.429279 11.5296 BFGS: 80 13:48:33 -1833.314531 11.4976 BFGS: 81 13:48:33 -1835.187073 11.4654 BFGS: 82 13:48:34 -1837.046390 11.4334 BFGS: 83 13:48:35 -1838.893547 11.4028 BFGS: 84 13:48:36 -1840.728288 11.3726 BFGS: 85 13:48:36 -1842.551208 11.3431 BFGS: 86 13:48:37 -1844.362414 11.3146 BFGS: 87 13:48:38 -1846.162457 11.2866 BFGS: 88 13:48:38 -1847.951518 11.2601 BFGS: 89 13:48:39 -1849.730049 11.2335 BFGS: 90 13:48:40 -1851.498200 11.2087 BFGS: 91 13:48:40 -1853.256581 11.1835 BFGS: 92 13:48:41 -1855.005240 11.1588 BFGS: 93 13:48:42 -1856.744484 11.1344 BFGS: 94 13:48:43 -1858.474484 11.1106 BFGS: 95 13:48:43 -1860.195589 11.0870 BFGS: 96 13:48:44 -1861.908154 11.0657 BFGS: 97 13:48:45 -1863.612412 11.0426 BFGS: 98 13:48:45 -1865.308501 11.0199 BFGS: 99 13:48:46 -1866.996566 10.9974 BFGS: 100 13:48:46 -1868.676793 10.9751 BFGS: 101 13:48:46 -1870.349382 10.9529 BFGS: 102 13:48:47 -1872.014497 10.9319 BFGS: 103 13:48:47 -1873.672656 10.9119 BFGS: 104 13:48:47 -1875.323538 10.8901 BFGS: 105 13:48:47 -1876.967677 10.8689 BFGS: 106 13:48:47 -1878.605031 10.8472 BFGS: 107 13:48:47 -1880.235720 10.8255 BFGS: 108 13:48:47 -1881.859859 10.8040 BFGS: 109 13:48:47 -1883.477627 10.7824 BFGS: 110 13:48:47 -1885.089181 10.7618 BFGS: 111 13:48:48 -1886.694670 10.7401 BFGS: 112 13:48:48 -1888.294090 10.7190 BFGS: 113 13:48:48 -1889.887707 10.6973 BFGS: 114 13:48:48 -1891.475656 10.6766 BFGS: 115 13:48:48 -1893.057975 10.6558 BFGS: 116 13:48:49 -1894.634844 10.6357 BFGS: 117 13:48:49 -1896.206505 10.6138 BFGS: 118 13:48:49 -1897.772824 10.5932 BFGS: 119 13:48:49 -1899.334087 10.5712 BFGS: 120 13:48:50 -1900.890247 10.5493 BFGS: 121 13:48:50 -1902.441612 10.5288 BFGS: 122 13:48:51 -1903.988326 10.5087 BFGS: 123 13:48:51 -1905.530384 10.4864 BFGS: 124 13:48:51 -1907.067974 10.4660 BFGS: 125 13:48:52 -1908.601242 10.4446 BFGS: 126 13:48:52 -1910.130289 10.4233 BFGS: 127 13:48:53 -1911.655192 10.4009 BFGS: 128 13:48:53 -1913.176034 10.3786 BFGS: 129 13:48:53 -1914.692956 10.3560 BFGS: 130 13:48:53 -1916.206042 10.3337 BFGS: 131 13:48:53 -1917.716015 10.3142 BFGS: 132 13:48:54 -1919.222844 10.2928 BFGS: 133 13:48:54 -1920.726469 10.2717 BFGS: 134 13:48:54 -1922.227080 10.2493 BFGS: 135 13:48:54 -1923.724778 10.2268 BFGS: 136 13:48:54 -1925.219824 10.2048 BFGS: 137 13:48:54 -1926.712476 10.1837 BFGS: 138 13:48:55 -1928.202848 10.1612 BFGS: 139 13:48:55 -1929.691149 10.1387 BFGS: 140 13:48:55 -1931.177795 10.1172 BFGS: 141 13:48:55 -1932.662771 10.0956 BFGS: 142 13:48:55 -1934.146529 10.0731 BFGS: 143 13:48:56 -1935.629056 10.0505 BFGS: 144 13:48:56 -1937.110729 10.0279 BFGS: 145 13:48:56 -1938.591680 10.0053 BFGS: 146 13:48:56 -1940.072165 9.9826 BFGS: 147 13:48:57 -1941.552481 9.9608 BFGS: 148 13:48:58 -1943.032794 9.9388 BFGS: 149 13:48:58 -1944.513307 9.9162 BFGS: 150 13:48:59 -1945.994078 9.8930 BFGS: 151 13:48:59 -1947.475117 9.8695 BFGS: 152 13:49:00 -1948.956549 9.8461 BFGS: 153 13:49:01 -1950.438383 9.8220 BFGS: 154 13:49:01 -1951.920843 9.7989 BFGS: 155 13:49:02 -1953.404498 9.7742 BFGS: 156 13:49:03 -1954.888611 9.7494 BFGS: 157 13:49:04 -1956.372181 9.7234 BFGS: 158 13:49:05 -1957.854713 9.6975 BFGS: 159 13:49:05 -1959.335731 9.6696 BFGS: 160 13:49:06 -1960.814832 9.6421 BFGS: 161 13:49:06 -1962.290489 9.6137 BFGS: 162 13:49:06 -1963.761049 9.5819 BFGS: 163 13:49:07 -1965.225710 9.5499 BFGS: 164 13:49:07 -1966.682976 9.5147 BFGS: 165 13:49:08 -1968.132158 9.4790 BFGS: 166 13:49:09 -1969.571627 9.4401 BFGS: 167 13:49:11 -1971.000643 9.4010 BFGS: 168 13:49:12 -1972.417941 9.3599 BFGS: 169 13:49:14 -1973.822506 9.3148 BFGS: 170 13:49:15 -1975.213322 9.2714 BFGS: 171 13:49:16 -1976.590192 9.2220 BFGS: 172 13:49:18 -1977.951954 9.1715 BFGS: 173 13:49:19 -1979.298387 9.1178 BFGS: 174 13:49:20 -1980.629147 9.0632 BFGS: 175 13:49:21 -1981.943918 9.0055 BFGS: 176 13:49:22 -1983.243099 8.9469 BFGS: 177 13:49:23 -1984.526882 8.8873 BFGS: 178 13:49:24 -1985.795327 8.8240 BFGS: 179 13:49:25 -1987.048915 8.7590 BFGS: 180 13:49:26 -1988.288122 8.6923 BFGS: 181 13:49:27 -1989.513351 8.6251 BFGS: 182 13:49:28 -1990.725372 8.5573 BFGS: 183 13:49:29 -1991.924156 8.4873 BFGS: 184 13:49:30 -1993.110394 8.4147 BFGS: 185 13:49:31 -1994.284407 8.3409 BFGS: 186 13:49:32 -1995.446901 8.2657 BFGS: 187 13:49:32 -1996.598042 8.1895 BFGS: 188 13:49:32 -1997.738416 8.1120 BFGS: 189 13:49:33 -1998.868160 8.0345 BFGS: 190 13:49:33 -1999.987575 7.9581 BFGS: 191 13:49:33 -2001.097220 7.8776 BFGS: 192 13:49:34 -2002.197316 7.7963 BFGS: 193 13:49:34 -2003.287639 7.7142 BFGS: 194 13:49:35 -2004.368533 7.6324 BFGS: 195 13:49:36 -2005.439826 7.5485 BFGS: 196 13:49:37 -2006.501671 7.4630 BFGS: 197 13:49:37 -2007.554549 7.3782 BFGS: 198 13:49:37 -2008.598202 7.2907 BFGS: 199 13:49:38 -2009.633137 7.2030 BFGS: 200 13:49:39 -2010.659079 7.1140 BFGS: 201 13:49:41 -2011.676874 7.0250 BFGS: 202 13:49:42 -2012.684735 6.9341 BFGS: 203 13:49:43 -2013.684635 6.8428 BFGS: 204 13:49:43 -2014.675033 6.7512 BFGS: 205 13:49:44 -2015.657952 6.6577 BFGS: 206 13:49:45 -2016.631091 6.5649 BFGS: 207 13:49:46 -2017.596646 6.4711 BFGS: 208 13:49:46 -2018.551943 6.3771 BFGS: 209 13:49:47 -2019.498841 6.2800 BFGS: 210 13:49:47 -2020.436685 6.1833 BFGS: 211 13:49:47 -2021.367111 6.0849 BFGS: 212 13:49:47 -2022.289320 5.9871 BFGS: 213 13:49:47 -2023.203345 5.8869 BFGS: 214 13:49:48 -2024.109154 5.7870 BFGS: 215 13:49:48 -2025.007435 5.6853 BFGS: 216 13:49:48 -2025.897854 5.5844 BFGS: 217 13:49:49 -2026.780646 5.4816 BFGS: 218 13:49:49 -2027.655430 5.3790 BFGS: 219 13:49:49 -2028.522624 5.2742 BFGS: 220 13:49:50 -2029.382768 5.1699 BFGS: 221 13:49:50 -2030.235533 5.0648 BFGS: 222 13:49:51 -2031.081344 4.9581 BFGS: 223 13:49:51 -2031.920117 4.8507 BFGS: 224 13:49:51 -2032.752611 4.7427 BFGS: 225 13:49:52 -2033.577755 4.6817 BFGS: 226 13:49:52 -2034.397083 4.7467 BFGS: 227 13:49:52 -2035.208658 4.8181 BFGS: 228 13:49:53 -2036.014138 4.8838 BFGS: 229 13:49:53 -2036.812619 4.9546 BFGS: 230 13:49:53 -2037.606006 5.0221 BFGS: 231 13:49:54 -2038.392409 5.0924 BFGS: 232 13:49:54 -2039.173947 5.1603 BFGS: 233 13:49:54 -2039.949354 5.2282 BFGS: 234 13:49:54 -2040.719315 5.2993 BFGS: 235 13:49:54 -2041.483695 5.3703 BFGS: 236 13:49:54 -2042.243880 5.4388 BFGS: 237 13:49:54 -2042.998606 5.5111 BFGS: 238 13:49:54 -2043.749273 5.5786 BFGS: 239 13:49:54 -2044.494755 5.6525 BFGS: 240 13:49:54 -2045.236214 5.7194 BFGS: 241 13:49:55 -2045.973155 5.7949 BFGS: 242 13:49:55 -2046.706392 5.8596 BFGS: 243 13:49:55 -2047.433808 5.9391 BFGS: 244 13:49:55 -2048.158303 6.0030 BFGS: 245 13:49:55 -2048.878269 6.0866 BFGS: 246 13:49:55 -2049.595657 6.1514 BFGS: 247 13:49:55 -2050.306962 6.2382 BFGS: 248 13:49:56 -2051.016097 6.3040 BFGS: 249 13:49:56 -2051.721442 6.3915 BFGS: 250 13:49:57 -2052.425149 6.4648 BFGS: 251 13:49:59 -2053.124741 6.5494 BFGS: 252 13:50:00 -2053.821987 6.6283 BFGS: 253 13:50:00 -2054.516831 6.7150 BFGS: 254 13:50:02 -2055.210852 6.8030 BFGS: 255 13:50:03 -2055.902440 6.8961 BFGS: 256 13:50:04 -2056.592101 6.9872 BFGS: 257 13:50:04 -2057.280056 7.0809 BFGS: 258 13:50:05 -2057.970110 7.1829 BFGS: 259 13:50:06 -2058.659230 7.2867 BFGS: 260 13:50:06 -2059.351351 7.3971 BFGS: 261 13:50:07 -2060.044052 7.5093 BFGS: 262 13:50:08 -2060.743427 7.6299 BFGS: 263 13:50:08 -2061.451120 7.7595 BFGS: 264 13:50:08 -2062.169045 7.8911 BFGS: 265 13:50:09 -2062.907979 8.0423 BFGS: 266 13:50:09 -2063.673494 8.1877 BFGS: 267 13:50:10 -2064.474283 8.3687 BFGS: 268 13:50:11 -2065.316732 8.5342 BFGS: 269 13:50:11 -2066.204043 8.7500 BFGS: 270 13:50:12 -2067.136010 8.9582 BFGS: 271 13:50:13 -2068.159098 9.2172 BFGS: 272 13:50:13 -2069.333253 9.4386 BFGS: 273 13:50:14 -2070.676984 9.7216 BFGS: 274 13:50:14 -2072.229668 9.8644 BFGS: 275 13:50:15 -2073.962830 10.0613 BFGS: 276 13:50:16 -2075.996969 10.1654 BFGS: 277 13:50:16 -2078.215340 10.1310 BFGS: 278 13:50:17 -2080.521722 9.9161 BFGS: 279 13:50:17 -2082.873566 9.5305 BFGS: 280 13:50:17 -2085.279485 8.8663 BFGS: 281 13:50:17 -2087.643453 7.8798 BFGS: 282 13:50:17 -2089.941122 6.6432 BFGS: 283 13:50:17 -2092.089199 6.0773 BFGS: 284 13:50:17 -2094.151079 6.2415 BFGS: 285 13:50:18 -2095.630126 6.2509 BFGS: 286 13:50:18 -2097.346485 5.5833 BFGS: 287 13:50:19 -2101.031427 5.8251 BFGS: 288 13:50:19 -2107.494968 4.9689 BFGS: 289 13:50:20 -2111.286471 4.3979 BFGS: 290 13:50:20 -2114.186335 3.6244 BFGS: 291 13:50:21 -2116.506927 3.2676 BFGS: 292 13:50:22 -2117.819180 2.6690 BFGS: 293 13:50:23 -2118.124089 2.5577 BFGS: 294 13:50:23 -2118.429706 2.1947 BFGS: 295 13:50:24 -2119.130437 1.9404 BFGS: 296 13:50:25 -2119.972450 1.2653 BFGS: 297 13:50:25 -2120.507234 0.9486 BFGS: 298 13:50:26 -2120.669105 0.6298 BFGS: 299 13:50:27 -2120.754044 0.5995 BFGS: 300 13:50:28 -2120.805487 0.5264 BFGS: 301 13:50:28 -2120.863175 0.4711 BFGS: 302 13:50:29 -2120.874429 0.4586 BFGS: 303 13:50:30 -2120.881305 0.4438 BFGS: 304 13:50:30 -2120.885609 0.4269 BFGS: 305 13:50:31 -2120.888458 0.4133 BFGS: 306 13:50:32 -2120.890349 0.4030 BFGS: 307 13:50:33 -2120.891434 0.3955 BFGS: 308 13:50:33 -2120.892289 0.3902 BFGS: 309 13:50:34 -2120.892774 0.3877 BFGS: 310 13:50:34 -2120.893299 0.3844 BFGS: 311 13:50:35 -2120.893393 0.3846 BFGS: 312 13:50:36 -2120.893452 0.3853 BFGS: 313 13:50:36 -2120.893472 0.3857 BFGS: 314 13:50:37 -2120.893486 0.3863 BFGS: 315 13:50:38 -2120.893489 0.3864 BFGS: 316 13:50:38 -2120.893501 0.3869 BFGS: 317 13:50:39 -2120.893526 0.3871 BFGS: 318 13:50:39 -2120.893590 0.3873 BFGS: 319 13:50:40 -2120.893772 0.3874 BFGS: 320 13:50:40 -2120.894230 0.3869 BFGS: 321 13:50:41 -2120.895429 0.3839 BFGS: 322 13:50:41 -2120.898456 0.3738 BFGS: 323 13:50:42 -2120.905762 0.3453 BFGS: 324 13:50:42 -2120.921269 0.3944 BFGS: 325 13:50:43 -2120.946089 0.3639 BFGS: 326 13:50:43 -2120.969059 0.2157 BFGS: 327 13:50:44 -2120.977889 0.0636 BFGS: 328 13:50:44 -2120.979142 0.0086 BFGS: 329 13:50:45 -2120.979196 0.0017 BFGS: 330 13:50:45 -2120.979197 0.0013 BFGS: 331 13:50:46 -2120.979197 0.0001 BFGS: 332 13:50:47 -2120.979197 0.0000 BFGS: 333 13:50:47 -2120.979197 0.0000 BFGS: 334 13:50:48 -2120.979197 0.0000 BFGS: 335 13:50:48 -2120.979197 0.0000 BFGS: 336 13:50:49 -2120.979197 0.0000 BFGS: 337 13:50:50 -2120.979197 0.0000 Minimization converged after 337 steps. Maximum force component: 3.2415458039135314e-09 eV/Angstrom Maximum stress component: 3.2088719504129276e-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 2.48984499e-34 0.00000000e+00] [3.42884409e-01 0.00000000e+00 1.07970412e-33] [0.00000000e+00 6.57115591e-01 2.53512739e-34] [8.32906402e-34 3.42884409e-01 0.00000000e+00] [2.46503591e-34 0.00000000e+00 6.57115591e-01] [0.00000000e+00 8.35252794e-34 3.42884409e-01] [6.31075617e-01 0.00000000e+00 5.00000000e-01] [3.68924383e-01 1.02528205e-34 5.00000000e-01] [5.00000000e-01 6.31075617e-01 0.00000000e+00] [5.00000000e-01 3.68924383e-01 5.84272944e-35] [0.00000000e+00 5.00000000e-01 6.31075617e-01] [6.32065519e-35 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] [0.00000000e+00 1.66099873e-01 8.93095566e-01] [2.83206276e-35 8.33900127e-01 1.06904434e-01] [0.00000000e+00 1.66099873e-01 1.06904434e-01] [8.93095566e-01 0.00000000e+00 8.33900127e-01] [8.93095566e-01 0.00000000e+00 1.66099873e-01] [1.06904434e-01 2.53709790e-35 8.33900127e-01] [1.06904434e-01 0.00000000e+00 1.66099873e-01] [8.33900127e-01 8.93095566e-01 1.43217983e-35] [1.66099873e-01 8.93095566e-01 0.00000000e+00] [8.33900127e-01 1.06904434e-01 2.11179087e-35] [1.66099873e-01 1.06904434e-01 0.00000000e+00] [0.00000000e+00 7.05286552e-01 5.99143360e-01] [1.54719384e-35 2.94713448e-01 5.99143360e-01] [2.54631934e-35 7.05286552e-01 4.00856640e-01] [2.70135483e-37 2.94713448e-01 4.00856640e-01] [5.99143360e-01 6.12477429e-36 7.05286552e-01] [5.99143360e-01 3.89452596e-35 2.94713448e-01] [4.00856640e-01 0.00000000e+00 7.05286552e-01] [4.00856640e-01 2.45627550e-35 2.94713448e-01] [7.05286552e-01 5.99143360e-01 4.70951416e-36] [2.94713448e-01 5.99143360e-01 3.48315421e-35] [7.05286552e-01 4.00856640e-01 0.00000000e+00] [2.94713448e-01 4.00856640e-01 3.78919808e-35] [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] [4.94345238e-36 6.44001723e-01 7.90150311e-01] [2.50886238e-36 3.55998277e-01 7.90150311e-01] [0.00000000e+00 6.44001723e-01 2.09849689e-01] [1.75484185e-35 3.55998277e-01 2.09849689e-01] [7.90150311e-01 0.00000000e+00 6.44001723e-01] [7.90150311e-01 6.23054962e-36 3.55998277e-01] [2.09849689e-01 0.00000000e+00 6.44001723e-01] [2.09849689e-01 1.16306107e-35 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 5.88213803e-36] [3.55998277e-01 2.09849689e-01 1.69597829e-35] [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([[11.432131063427324, -3.509989321376438e-36, 0.0], [-3.08206313416233e-36, 11.432131063427324, 0.0], [0.0, 0.0, 11.432131063427324]]) forces = [[-2.04472634e-09 6.27789131e-46 -7.51530105e-31] [ 2.04472634e-09 -6.27789131e-46 7.51530105e-31] [-7.51530105e-31 -2.04472634e-09 0.00000000e+00] [ 7.51530105e-31 2.04472634e-09 0.00000000e+00] [ 2.02609926e-67 -7.51530105e-31 -2.04472634e-09] [-2.02609926e-67 7.51530105e-31 2.04472634e-09] [ 2.29526442e-09 -7.04711445e-46 7.51530105e-31] [-2.29526442e-09 7.04711445e-46 -3.75765052e-31] [-6.18795377e-46 2.29526442e-09 0.00000000e+00] [ 6.18795377e-46 -2.29526442e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 2.29526442e-09] [ 0.00000000e+00 0.00000000e+00 -2.29526442e-09] [-3.24154580e-09 9.95246739e-46 0.00000000e+00] [ 3.24154580e-09 -9.95246739e-46 0.00000000e+00] [ 8.73909577e-46 -3.24154580e-09 0.00000000e+00] [-8.73909577e-46 3.24154580e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.24154580e-09] [ 0.00000000e+00 0.00000000e+00 3.24154580e-09] [-3.01492640e-46 1.11831044e-09 -1.91195221e-09] [ 3.01492640e-46 -1.11831044e-09 -1.91195221e-09] [-3.01492640e-46 1.11831044e-09 1.91195221e-09] [ 3.01492640e-46 -1.11831044e-09 1.91195221e-09] [-1.91195221e-09 5.87023698e-46 1.11831044e-09] [-1.91195221e-09 5.87023698e-46 -1.11831044e-09] [ 1.91195221e-09 -5.87023698e-46 1.11831044e-09] [ 1.91195221e-09 -5.87023698e-46 -1.11831044e-09] [ 1.11831044e-09 -1.91195221e-09 0.00000000e+00] [-1.11831044e-09 -1.91195221e-09 0.00000000e+00] [ 1.11831044e-09 1.91195221e-09 0.00000000e+00] [-1.11831044e-09 1.91195221e-09 0.00000000e+00] [-1.32481904e-46 4.91408003e-10 -9.19216886e-10] [ 1.32481904e-46 -4.91408003e-10 -9.19216886e-10] [-1.32481904e-46 4.91408003e-10 9.19216886e-10] [ 1.32481904e-46 -4.91408003e-10 9.19216886e-10] [-9.19216886e-10 2.82225723e-46 4.91408003e-10] [-9.19216886e-10 2.82225723e-46 -4.91408003e-10] [ 9.19216886e-10 -2.82225723e-46 4.91408003e-10] [ 9.19216886e-10 -2.82225723e-46 -4.91408003e-10] [ 4.91408003e-10 -9.19216886e-10 0.00000000e+00] [-4.91408003e-10 -9.19216886e-10 0.00000000e+00] [ 4.91408003e-10 9.19216886e-10 0.00000000e+00] [-4.91408003e-10 9.19216886e-10 0.00000000e+00] [-7.48224905e-46 2.77535041e-09 -3.54165649e-10] [ 7.48224905e-46 -2.77535041e-09 -3.54165649e-10] [-7.48224905e-46 2.77535041e-09 3.54165649e-10] [ 7.48224905e-46 -2.77535041e-09 3.54165649e-10] [-3.54165649e-10 1.08738925e-46 2.77535041e-09] [-3.54165649e-10 1.08738925e-46 -2.77535041e-09] [ 3.54165649e-10 -1.08738925e-46 2.77535041e-09] [ 3.54165649e-10 -1.08738925e-46 -2.77535041e-09] [ 2.77535041e-09 -3.54165649e-10 0.00000000e+00] [-2.77535041e-09 -3.54165649e-10 0.00000000e+00] [ 2.77535041e-09 3.54165649e-10 0.00000000e+00] [-2.77535041e-09 3.54165649e-10 0.00000000e+00] [ 7.77340292e-46 -2.88334655e-09 -2.56206117e-10] [-7.77340292e-46 2.88334655e-09 -2.56206117e-10] [ 7.77340292e-46 -2.88334655e-09 2.56206117e-10] [-7.77340292e-46 2.88334655e-09 2.56206117e-10] [-2.56206117e-10 7.86625635e-47 -2.88334655e-09] [-2.56206117e-10 7.86625635e-47 2.88334655e-09] [ 2.56206117e-10 -7.86625635e-47 -2.88334655e-09] [ 2.56206117e-10 -7.86625635e-47 2.88334655e-09] [-2.88334655e-09 -2.56206117e-10 0.00000000e+00] [ 2.88334655e-09 -2.56206117e-10 0.00000000e+00] [-2.88334655e-09 2.56206117e-10 0.00000000e+00] [ 2.88334655e-09 2.56206117e-10 0.00000000e+00] [-6.79760973e-12 -3.59912103e-10 -1.13130880e-09] [ 6.79760973e-12 3.59912103e-10 -1.13130880e-09] [ 6.79760973e-12 -3.59912103e-10 1.13130880e-09] [-6.79760973e-12 3.59912103e-10 1.13130880e-09] [-1.13130880e-09 -6.79760973e-12 -3.59912103e-10] [-1.13130880e-09 6.79760973e-12 3.59912103e-10] [ 1.13130880e-09 6.79760973e-12 -3.59912103e-10] [ 1.13130880e-09 -6.79760973e-12 3.59912103e-10] [-3.59912103e-10 -1.13130880e-09 -6.79760973e-12] [ 3.59912103e-10 -1.13130880e-09 6.79760973e-12] [-3.59912103e-10 1.13130880e-09 6.79760973e-12] [ 3.59912103e-10 1.13130880e-09 -6.79760973e-12] [ 6.79760973e-12 3.59912103e-10 1.13130880e-09] [-6.79760973e-12 -3.59912103e-10 1.13130880e-09] [-6.79760973e-12 3.59912103e-10 -1.13130880e-09] [ 6.79760973e-12 -3.59912103e-10 -1.13130880e-09] [ 1.13130880e-09 6.79760973e-12 3.59912103e-10] [ 1.13130880e-09 -6.79760973e-12 -3.59912103e-10] [-1.13130880e-09 -6.79760973e-12 3.59912103e-10] [-1.13130880e-09 6.79760973e-12 -3.59912103e-10] [ 3.59912103e-10 1.13130880e-09 6.79760973e-12] [-3.59912103e-10 1.13130880e-09 -6.79760973e-12] [ 3.59912103e-10 -1.13130880e-09 -6.79760973e-12] [-3.59912103e-10 -1.13130880e-09 6.79760973e-12] [ 5.15968798e-11 1.26284131e-10 -6.77672877e-10] [-5.15968798e-11 -1.26284131e-10 -6.77672877e-10] [-5.15968798e-11 1.26284131e-10 6.77672877e-10] [ 5.15968798e-11 -1.26284131e-10 6.77672877e-10] [-6.77672877e-10 5.15968798e-11 1.26284131e-10] [-6.77672877e-10 -5.15968798e-11 -1.26284131e-10] [ 6.77672877e-10 -5.15968798e-11 1.26284131e-10] [ 6.77672877e-10 5.15968798e-11 -1.26284131e-10] [ 1.26284131e-10 -6.77672877e-10 5.15968798e-11] [-1.26284131e-10 -6.77672877e-10 -5.15968798e-11] [ 1.26284131e-10 6.77672877e-10 -5.15968798e-11] [-1.26284131e-10 6.77672877e-10 5.15968798e-11] [-5.15968798e-11 -1.26284131e-10 6.77672877e-10] [ 5.15968798e-11 1.26284131e-10 6.77672877e-10] [ 5.15968798e-11 -1.26284131e-10 -6.77672877e-10] [-5.15968798e-11 1.26284131e-10 -6.77672877e-10] [ 6.77672877e-10 -5.15968798e-11 -1.26284131e-10] [ 6.77672877e-10 5.15968798e-11 1.26284131e-10] [-6.77672877e-10 5.15968798e-11 -1.26284131e-10] [-6.77672877e-10 -5.15968798e-11 1.26284131e-10] [-1.26284131e-10 6.77672877e-10 -5.15968798e-11] [ 1.26284131e-10 6.77672877e-10 5.15968798e-11] [-1.26284131e-10 -6.77672877e-10 5.15968798e-11] [ 1.26284131e-10 -6.77672877e-10 -5.15968798e-11] [ 1.50306021e-30 -1.29211023e-09 3.17087782e-10] [-1.50306021e-30 1.29211023e-09 3.17087782e-10] [ 3.48348465e-46 -1.29211023e-09 -3.17087782e-10] [-3.48348465e-46 1.29211023e-09 -3.17087782e-10] [ 3.17087782e-10 -9.73549659e-47 -1.29211023e-09] [ 3.17087782e-10 1.50306021e-30 1.29211023e-09] [-3.17087782e-10 9.73549659e-47 -1.29211023e-09] [-3.17087782e-10 9.73549659e-47 1.29211023e-09] [-1.29211023e-09 3.17087782e-10 7.51530105e-31] [ 1.29211023e-09 3.17087782e-10 1.50306021e-30] [-1.29211023e-09 -3.17087782e-10 0.00000000e+00] [ 1.29211023e-09 -3.17087782e-10 0.00000000e+00] [-8.58988207e-46 3.18619877e-09 8.08738949e-10] [ 8.58988207e-46 -3.18619877e-09 8.08738949e-10] [-8.58988207e-46 3.18619877e-09 -8.08738949e-10] [ 8.58988207e-46 -3.18619877e-09 -8.08738949e-10] [ 8.08738949e-10 -2.48305855e-46 3.18619877e-09] [ 8.08738949e-10 -2.48305855e-46 -3.18619877e-09] [-8.08738949e-10 2.48305855e-46 3.18619877e-09] [-8.08738949e-10 2.48305855e-46 -3.18619877e-09] [ 3.18619877e-09 8.08738949e-10 0.00000000e+00] [-3.18619877e-09 8.08738949e-10 0.00000000e+00] [ 3.18619877e-09 -8.08738949e-10 0.00000000e+00] [-3.18619877e-09 -8.08738949e-10 0.00000000e+00]] stress = [3.20887195e-11 3.20887195e-11 3.20887195e-11 0.00000000e+00 0.00000000e+00 1.20719114e-32] energy per atom = -15.369414467973183 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0