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 16:40:12 -1587.065621 14.2797 BFGS: 1 16:40:13 -1605.382843 14.4423 BFGS: 2 16:40:13 -1613.574310 14.5852 BFGS: 3 16:40:14 -1619.894499 14.6623 BFGS: 4 16:40:14 -1625.487969 14.7098 BFGS: 5 16:40:15 -1630.762044 14.7409 BFGS: 6 16:40:15 -1635.896508 14.7612 BFGS: 7 16:40:16 -1640.979382 14.7728 BFGS: 8 16:40:17 -1646.041821 14.7712 BFGS: 9 16:40:17 -1651.081173 14.7623 BFGS: 10 16:40:17 -1656.080780 14.7421 BFGS: 11 16:40:18 -1661.015184 14.7130 BFGS: 12 16:40:18 -1665.853486 14.6752 BFGS: 13 16:40:19 -1670.564224 14.6294 BFGS: 14 16:40:19 -1675.117963 14.5765 BFGS: 15 16:40:19 -1679.492358 14.5180 BFGS: 16 16:40:20 -1683.672220 14.4562 BFGS: 17 16:40:20 -1687.654611 14.3909 BFGS: 18 16:40:21 -1691.444725 14.3236 BFGS: 19 16:40:22 -1695.055520 14.2576 BFGS: 20 16:40:22 -1698.500885 14.1925 BFGS: 21 16:40:23 -1701.795236 14.1276 BFGS: 22 16:40:23 -1704.953442 14.0645 BFGS: 23 16:40:23 -1707.986639 14.0022 BFGS: 24 16:40:24 -1710.906690 13.9418 BFGS: 25 16:40:25 -1713.725987 13.8833 BFGS: 26 16:40:25 -1716.456477 13.8276 BFGS: 27 16:40:26 -1719.109635 13.7738 BFGS: 28 16:40:27 -1721.694941 13.7208 BFGS: 29 16:40:28 -1724.221659 13.6695 BFGS: 30 16:40:28 -1726.697981 13.6198 BFGS: 31 16:40:29 -1729.131318 13.5723 BFGS: 32 16:40:29 -1731.528583 13.5255 BFGS: 33 16:40:30 -1733.894568 13.4801 BFGS: 34 16:40:30 -1736.233691 13.4361 BFGS: 35 16:40:31 -1738.549791 13.3919 BFGS: 36 16:40:31 -1740.847089 13.3495 BFGS: 37 16:40:32 -1743.128381 13.3067 BFGS: 38 16:40:33 -1745.397014 13.2647 BFGS: 39 16:40:33 -1747.654704 13.2224 BFGS: 40 16:40:34 -1749.903682 13.1798 BFGS: 41 16:40:34 -1752.144106 13.1366 BFGS: 42 16:40:35 -1754.377436 13.0942 BFGS: 43 16:40:36 -1756.604474 13.0511 BFGS: 44 16:40:36 -1758.825728 13.0074 BFGS: 45 16:40:37 -1761.041543 12.9633 BFGS: 46 16:40:37 -1763.251976 12.9190 BFGS: 47 16:40:38 -1765.456887 12.8743 BFGS: 48 16:40:38 -1767.655970 12.8294 BFGS: 49 16:40:39 -1769.848872 12.7851 BFGS: 50 16:40:39 -1772.035163 12.7398 BFGS: 51 16:40:40 -1774.214043 12.6951 BFGS: 52 16:40:40 -1776.385009 12.6504 BFGS: 53 16:40:40 -1778.547392 12.6057 BFGS: 54 16:40:41 -1780.701364 12.5604 BFGS: 55 16:40:41 -1782.845731 12.5153 BFGS: 56 16:40:42 -1784.980751 12.4698 BFGS: 57 16:40:43 -1787.105914 12.4245 BFGS: 58 16:40:43 -1789.221340 12.3798 BFGS: 59 16:40:44 -1791.326947 12.3350 BFGS: 60 16:40:44 -1793.423150 12.2909 BFGS: 61 16:40:45 -1795.510044 12.2476 BFGS: 62 16:40:46 -1797.588649 12.2035 BFGS: 63 16:40:47 -1799.658200 12.1598 BFGS: 64 16:40:47 -1801.718774 12.1163 BFGS: 65 16:40:48 -1803.770427 12.0741 BFGS: 66 16:40:48 -1805.813751 12.0313 BFGS: 67 16:40:49 -1807.847813 11.9887 BFGS: 68 16:40:50 -1809.872570 11.9489 BFGS: 69 16:40:50 -1811.887435 11.9081 BFGS: 70 16:40:51 -1813.893358 11.8680 BFGS: 71 16:40:52 -1815.888924 11.8280 BFGS: 72 16:40:53 -1817.873633 11.7885 BFGS: 73 16:40:54 -1819.847059 11.7496 BFGS: 74 16:40:54 -1821.808558 11.7106 BFGS: 75 16:40:55 -1823.757788 11.6727 BFGS: 76 16:40:56 -1825.694479 11.6369 BFGS: 77 16:40:57 -1827.619301 11.6000 BFGS: 78 16:40:57 -1829.530856 11.5646 BFGS: 79 16:40:58 -1831.429279 11.5296 BFGS: 80 16:40:58 -1833.314531 11.4976 BFGS: 81 16:40:59 -1835.187073 11.4654 BFGS: 82 16:41:00 -1837.046390 11.4334 BFGS: 83 16:41:00 -1838.893547 11.4028 BFGS: 84 16:41:01 -1840.728288 11.3726 BFGS: 85 16:41:01 -1842.551208 11.3431 BFGS: 86 16:41:02 -1844.362414 11.3146 BFGS: 87 16:41:02 -1846.162457 11.2866 BFGS: 88 16:41:03 -1847.951518 11.2601 BFGS: 89 16:41:03 -1849.730049 11.2335 BFGS: 90 16:41:04 -1851.498200 11.2087 BFGS: 91 16:41:04 -1853.256581 11.1835 BFGS: 92 16:41:05 -1855.005240 11.1588 BFGS: 93 16:41:06 -1856.744484 11.1344 BFGS: 94 16:41:06 -1858.474484 11.1106 BFGS: 95 16:41:07 -1860.195589 11.0870 BFGS: 96 16:41:07 -1861.908154 11.0657 BFGS: 97 16:41:08 -1863.612412 11.0426 BFGS: 98 16:41:08 -1865.308501 11.0199 BFGS: 99 16:41:09 -1866.996566 10.9974 BFGS: 100 16:41:10 -1868.676793 10.9751 BFGS: 101 16:41:10 -1870.349382 10.9529 BFGS: 102 16:41:11 -1872.014497 10.9319 BFGS: 103 16:41:11 -1873.672656 10.9119 BFGS: 104 16:41:12 -1875.323538 10.8901 BFGS: 105 16:41:12 -1876.967677 10.8689 BFGS: 106 16:41:13 -1878.605031 10.8472 BFGS: 107 16:41:14 -1880.235720 10.8255 BFGS: 108 16:41:14 -1881.859859 10.8040 BFGS: 109 16:41:15 -1883.477627 10.7824 BFGS: 110 16:41:16 -1885.089181 10.7618 BFGS: 111 16:41:16 -1886.694670 10.7401 BFGS: 112 16:41:17 -1888.294090 10.7190 BFGS: 113 16:41:18 -1889.887707 10.6973 BFGS: 114 16:41:19 -1891.475656 10.6766 BFGS: 115 16:41:20 -1893.057975 10.6558 BFGS: 116 16:41:20 -1894.634844 10.6357 BFGS: 117 16:41:21 -1896.206505 10.6138 BFGS: 118 16:41:21 -1897.772824 10.5932 BFGS: 119 16:41:22 -1899.334087 10.5712 BFGS: 120 16:41:22 -1900.890247 10.5493 BFGS: 121 16:41:22 -1902.441612 10.5288 BFGS: 122 16:41:22 -1903.988326 10.5087 BFGS: 123 16:41:23 -1905.530384 10.4864 BFGS: 124 16:41:23 -1907.067974 10.4660 BFGS: 125 16:41:24 -1908.601242 10.4446 BFGS: 126 16:41:24 -1910.130289 10.4233 BFGS: 127 16:41:25 -1911.655192 10.4009 BFGS: 128 16:41:25 -1913.176034 10.3786 BFGS: 129 16:41:26 -1914.692956 10.3560 BFGS: 130 16:41:26 -1916.206042 10.3337 BFGS: 131 16:41:27 -1917.716015 10.3142 BFGS: 132 16:41:27 -1919.222844 10.2928 BFGS: 133 16:41:28 -1920.726469 10.2717 BFGS: 134 16:41:29 -1922.227080 10.2493 BFGS: 135 16:41:29 -1923.724778 10.2268 BFGS: 136 16:41:30 -1925.219824 10.2048 BFGS: 137 16:41:30 -1926.712476 10.1837 BFGS: 138 16:41:31 -1928.202848 10.1612 BFGS: 139 16:41:31 -1929.691149 10.1387 BFGS: 140 16:41:32 -1931.177795 10.1172 BFGS: 141 16:41:32 -1932.662771 10.0956 BFGS: 142 16:41:33 -1934.146529 10.0731 BFGS: 143 16:41:34 -1935.629056 10.0505 BFGS: 144 16:41:35 -1937.110729 10.0279 BFGS: 145 16:41:35 -1938.591680 10.0053 BFGS: 146 16:41:36 -1940.072165 9.9826 BFGS: 147 16:41:36 -1941.552481 9.9608 BFGS: 148 16:41:37 -1943.032794 9.9388 BFGS: 149 16:41:38 -1944.513307 9.9162 BFGS: 150 16:41:39 -1945.994078 9.8930 BFGS: 151 16:41:39 -1947.475117 9.8695 BFGS: 152 16:41:40 -1948.956549 9.8461 BFGS: 153 16:41:40 -1950.438383 9.8220 BFGS: 154 16:41:41 -1951.920843 9.7989 BFGS: 155 16:41:41 -1953.404498 9.7742 BFGS: 156 16:41:42 -1954.888611 9.7494 BFGS: 157 16:41:42 -1956.372181 9.7234 BFGS: 158 16:41:43 -1957.854713 9.6975 BFGS: 159 16:41:43 -1959.335731 9.6696 BFGS: 160 16:41:43 -1960.814832 9.6421 BFGS: 161 16:41:43 -1962.290489 9.6137 BFGS: 162 16:41:44 -1963.761049 9.5819 BFGS: 163 16:41:44 -1965.225710 9.5499 BFGS: 164 16:41:44 -1966.682976 9.5147 BFGS: 165 16:41:45 -1968.132158 9.4790 BFGS: 166 16:41:45 -1969.571627 9.4401 BFGS: 167 16:41:46 -1971.000643 9.4010 BFGS: 168 16:41:46 -1972.417941 9.3599 BFGS: 169 16:41:46 -1973.822506 9.3148 BFGS: 170 16:41:47 -1975.213322 9.2714 BFGS: 171 16:41:47 -1976.590192 9.2220 BFGS: 172 16:41:48 -1977.951954 9.1715 BFGS: 173 16:41:49 -1979.298387 9.1178 BFGS: 174 16:41:49 -1980.629147 9.0632 BFGS: 175 16:41:50 -1981.943918 9.0055 BFGS: 176 16:41:50 -1983.243099 8.9469 BFGS: 177 16:41:51 -1984.526882 8.8873 BFGS: 178 16:41:52 -1985.795327 8.8240 BFGS: 179 16:41:52 -1987.048915 8.7590 BFGS: 180 16:41:53 -1988.288122 8.6923 BFGS: 181 16:41:54 -1989.513351 8.6251 BFGS: 182 16:41:54 -1990.725372 8.5573 BFGS: 183 16:41:54 -1991.924156 8.4873 BFGS: 184 16:41:55 -1993.110394 8.4147 BFGS: 185 16:41:56 -1994.284407 8.3409 BFGS: 186 16:41:57 -1995.446901 8.2657 BFGS: 187 16:41:57 -1996.598042 8.1895 BFGS: 188 16:41:58 -1997.738416 8.1120 BFGS: 189 16:41:58 -1998.868160 8.0345 BFGS: 190 16:41:59 -1999.987575 7.9581 BFGS: 191 16:41:59 -2001.097220 7.8776 BFGS: 192 16:42:00 -2002.197316 7.7963 BFGS: 193 16:42:00 -2003.287639 7.7142 BFGS: 194 16:42:01 -2004.368533 7.6324 BFGS: 195 16:42:01 -2005.439826 7.5485 BFGS: 196 16:42:02 -2006.501671 7.4630 BFGS: 197 16:42:02 -2007.554549 7.3782 BFGS: 198 16:42:03 -2008.598202 7.2907 BFGS: 199 16:42:03 -2009.633137 7.2030 BFGS: 200 16:42:04 -2010.659079 7.1140 BFGS: 201 16:42:04 -2011.676874 7.0250 BFGS: 202 16:42:05 -2012.684735 6.9341 BFGS: 203 16:42:05 -2013.684635 6.8428 BFGS: 204 16:42:06 -2014.675033 6.7512 BFGS: 205 16:42:07 -2015.657952 6.6577 BFGS: 206 16:42:07 -2016.631091 6.5649 BFGS: 207 16:42:08 -2017.596646 6.4711 BFGS: 208 16:42:08 -2018.551943 6.3771 BFGS: 209 16:42:08 -2019.498841 6.2800 BFGS: 210 16:42:09 -2020.436685 6.1833 BFGS: 211 16:42:10 -2021.367111 6.0849 BFGS: 212 16:42:10 -2022.289320 5.9871 BFGS: 213 16:42:11 -2023.203345 5.8869 BFGS: 214 16:42:11 -2024.109154 5.7870 BFGS: 215 16:42:12 -2025.007435 5.6853 BFGS: 216 16:42:12 -2025.897854 5.5844 BFGS: 217 16:42:13 -2026.780646 5.4816 BFGS: 218 16:42:13 -2027.655430 5.3790 BFGS: 219 16:42:14 -2028.522624 5.2742 BFGS: 220 16:42:14 -2029.382768 5.1699 BFGS: 221 16:42:15 -2030.235533 5.0648 BFGS: 222 16:42:16 -2031.081344 4.9581 BFGS: 223 16:42:17 -2031.920117 4.8507 BFGS: 224 16:42:17 -2032.752611 4.7427 BFGS: 225 16:42:18 -2033.577755 4.6817 BFGS: 226 16:42:19 -2034.397083 4.7467 BFGS: 227 16:42:20 -2035.208658 4.8181 BFGS: 228 16:42:20 -2036.014138 4.8838 BFGS: 229 16:42:21 -2036.812619 4.9546 BFGS: 230 16:42:22 -2037.606006 5.0221 BFGS: 231 16:42:22 -2038.392409 5.0924 BFGS: 232 16:42:23 -2039.173947 5.1603 BFGS: 233 16:42:23 -2039.949354 5.2282 BFGS: 234 16:42:24 -2040.719315 5.2993 BFGS: 235 16:42:24 -2041.483695 5.3703 BFGS: 236 16:42:25 -2042.243880 5.4388 BFGS: 237 16:42:25 -2042.998606 5.5111 BFGS: 238 16:42:26 -2043.749273 5.5786 BFGS: 239 16:42:27 -2044.494755 5.6525 BFGS: 240 16:42:27 -2045.236214 5.7194 BFGS: 241 16:42:28 -2045.973155 5.7949 BFGS: 242 16:42:29 -2046.706392 5.8596 BFGS: 243 16:42:29 -2047.433808 5.9391 BFGS: 244 16:42:30 -2048.158303 6.0030 BFGS: 245 16:42:30 -2048.878269 6.0866 BFGS: 246 16:42:31 -2049.595657 6.1514 BFGS: 247 16:42:31 -2050.306962 6.2382 BFGS: 248 16:42:32 -2051.016097 6.3040 BFGS: 249 16:42:32 -2051.721442 6.3915 BFGS: 250 16:42:33 -2052.425149 6.4648 BFGS: 251 16:42:33 -2053.124741 6.5494 BFGS: 252 16:42:34 -2053.821987 6.6283 BFGS: 253 16:42:34 -2054.516831 6.7150 BFGS: 254 16:42:35 -2055.210852 6.8030 BFGS: 255 16:42:36 -2055.902440 6.8961 BFGS: 256 16:42:36 -2056.592101 6.9872 BFGS: 257 16:42:37 -2057.280056 7.0809 BFGS: 258 16:42:38 -2057.970110 7.1829 BFGS: 259 16:42:38 -2058.659230 7.2867 BFGS: 260 16:42:38 -2059.351351 7.3971 BFGS: 261 16:42:39 -2060.044052 7.5093 BFGS: 262 16:42:39 -2060.743427 7.6299 BFGS: 263 16:42:40 -2061.451120 7.7595 BFGS: 264 16:42:40 -2062.169045 7.8911 BFGS: 265 16:42:41 -2062.907979 8.0423 BFGS: 266 16:42:41 -2063.673494 8.1877 BFGS: 267 16:42:42 -2064.474283 8.3687 BFGS: 268 16:42:42 -2065.316732 8.5342 BFGS: 269 16:42:42 -2066.204043 8.7500 BFGS: 270 16:42:43 -2067.136010 8.9582 BFGS: 271 16:42:43 -2068.159098 9.2172 BFGS: 272 16:42:43 -2069.333253 9.4386 BFGS: 273 16:42:44 -2070.676984 9.7216 BFGS: 274 16:42:44 -2072.229668 9.8644 BFGS: 275 16:42:44 -2073.962830 10.0613 BFGS: 276 16:42:45 -2075.996969 10.1654 BFGS: 277 16:42:45 -2078.215340 10.1310 BFGS: 278 16:42:46 -2080.521722 9.9161 BFGS: 279 16:42:47 -2082.873566 9.5305 BFGS: 280 16:42:47 -2085.279485 8.8663 BFGS: 281 16:42:48 -2087.643453 7.8798 BFGS: 282 16:42:49 -2089.941122 6.6432 BFGS: 283 16:42:49 -2092.089199 6.0773 BFGS: 284 16:42:50 -2094.151079 6.2415 BFGS: 285 16:42:50 -2095.630126 6.2509 BFGS: 286 16:42:50 -2097.346485 5.5833 BFGS: 287 16:42:51 -2101.031427 5.8251 BFGS: 288 16:42:51 -2107.494968 4.9689 BFGS: 289 16:42:52 -2111.286471 4.3979 BFGS: 290 16:42:53 -2114.186335 3.6244 BFGS: 291 16:42:53 -2116.506927 3.2676 BFGS: 292 16:42:54 -2117.819180 2.6690 BFGS: 293 16:42:54 -2118.124089 2.5577 BFGS: 294 16:42:55 -2118.429706 2.1947 BFGS: 295 16:42:55 -2119.130437 1.9404 BFGS: 296 16:42:56 -2119.972450 1.2653 BFGS: 297 16:42:56 -2120.507234 0.9486 BFGS: 298 16:42:57 -2120.669105 0.6298 BFGS: 299 16:42:58 -2120.754044 0.5995 BFGS: 300 16:42:59 -2120.805487 0.5264 BFGS: 301 16:42:59 -2120.863175 0.4711 BFGS: 302 16:42:59 -2120.874428 0.4586 BFGS: 303 16:43:00 -2120.881305 0.4438 BFGS: 304 16:43:00 -2120.885609 0.4269 BFGS: 305 16:43:01 -2120.888458 0.4133 BFGS: 306 16:43:01 -2120.890349 0.4030 BFGS: 307 16:43:02 -2120.891434 0.3955 BFGS: 308 16:43:02 -2120.892289 0.3902 BFGS: 309 16:43:03 -2120.892774 0.3877 BFGS: 310 16:43:04 -2120.893299 0.3844 BFGS: 311 16:43:04 -2120.893393 0.3846 BFGS: 312 16:43:05 -2120.893452 0.3853 BFGS: 313 16:43:05 -2120.893472 0.3857 BFGS: 314 16:43:06 -2120.893486 0.3863 BFGS: 315 16:43:06 -2120.893489 0.3864 BFGS: 316 16:43:07 -2120.893501 0.3869 BFGS: 317 16:43:07 -2120.893526 0.3871 BFGS: 318 16:43:08 -2120.893590 0.3873 BFGS: 319 16:43:08 -2120.893772 0.3874 BFGS: 320 16:43:09 -2120.894230 0.3869 BFGS: 321 16:43:09 -2120.895429 0.3839 BFGS: 322 16:43:10 -2120.898456 0.3738 BFGS: 323 16:43:11 -2120.905762 0.3453 BFGS: 324 16:43:12 -2120.921269 0.3944 BFGS: 325 16:43:12 -2120.946089 0.3639 BFGS: 326 16:43:13 -2120.969059 0.2157 BFGS: 327 16:43:13 -2120.977889 0.0636 BFGS: 328 16:43:14 -2120.979142 0.0086 BFGS: 329 16:43:14 -2120.979196 0.0017 BFGS: 330 16:43:15 -2120.979197 0.0013 BFGS: 331 16:43:16 -2120.979197 0.0001 BFGS: 332 16:43:16 -2120.979197 0.0000 BFGS: 333 16:43:17 -2120.979197 0.0000 BFGS: 334 16:43:17 -2120.979197 0.0000 BFGS: 335 16:43:17 -2120.979197 0.0000 BFGS: 336 16:43:18 -2120.979197 0.0000 BFGS: 337 16:43:18 -2120.979197 0.0000 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