element(s): ['Al', 'Ni', 'Ti'] AFLOW prototype label: A16B7C6_cF116_225_2f_ad_e Parameter names: ['a', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.8418', '0.68218994', '0.88117634', '0.66401866'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni', 'Ni', 'Ti'] representative atom coordinates = [[0.88117634 0.88117634 0.88117634] [0.66401866 0.66401866 0.66401866] [0. 0. 0. ] [0. 0.25 0.25 ] [0.68218994 0. 0. ]] spacegroup = 225 cell = [[11.8418, 0, 0], [0, 11.8418, 0], [0, 0, 11.8418]] ========================================= Step Time Energy fmax BFGS: 0 13:24:19 -1706.363645 13.0492 BFGS: 1 13:24:20 -1739.085405 13.5983 BFGS: 2 13:24:20 -1755.889372 14.0083 BFGS: 3 13:24:20 -1768.248624 14.2342 BFGS: 4 13:24:21 -1778.274035 14.3697 BFGS: 5 13:24:22 -1786.743959 14.4543 BFGS: 6 13:24:23 -1794.056861 14.4942 BFGS: 7 13:24:24 -1800.468144 14.5066 BFGS: 8 13:24:25 -1806.164435 14.4992 BFGS: 9 13:24:25 -1811.290716 14.4853 BFGS: 10 13:24:26 -1815.957694 14.4533 BFGS: 11 13:24:27 -1820.257509 14.4139 BFGS: 12 13:24:27 -1824.258322 14.3689 BFGS: 13 13:24:27 -1828.012992 14.3198 BFGS: 14 13:24:27 -1831.562660 14.2673 BFGS: 15 13:24:27 -1834.939582 14.2123 BFGS: 16 13:24:28 -1838.169272 14.1552 BFGS: 17 13:24:28 -1841.272122 14.0963 BFGS: 18 13:24:28 -1844.265673 14.0447 BFGS: 19 13:24:29 -1847.164441 13.9903 BFGS: 20 13:24:30 -1849.977650 13.9268 BFGS: 21 13:24:31 -1852.714352 13.8625 BFGS: 22 13:24:32 -1855.382058 13.7974 BFGS: 23 13:24:33 -1857.987185 13.7316 BFGS: 24 13:24:34 -1860.535227 13.6648 BFGS: 25 13:24:34 -1863.030907 13.5973 BFGS: 26 13:24:35 -1865.478302 13.5290 BFGS: 27 13:24:36 -1867.880951 13.4600 BFGS: 28 13:24:37 -1870.241939 13.3902 BFGS: 29 13:24:38 -1872.563969 13.3197 BFGS: 30 13:24:38 -1874.849424 13.2485 BFGS: 31 13:24:39 -1877.100407 13.1766 BFGS: 32 13:24:40 -1879.319383 13.1084 BFGS: 33 13:24:41 -1881.507584 13.0351 BFGS: 34 13:24:42 -1883.666256 12.9612 BFGS: 35 13:24:42 -1885.797861 12.8955 BFGS: 36 13:24:43 -1887.902514 12.8202 BFGS: 37 13:24:43 -1889.981451 12.7443 BFGS: 38 13:24:44 -1892.035593 12.6678 BFGS: 39 13:24:45 -1894.065810 12.5907 BFGS: 40 13:24:45 -1896.072899 12.5129 BFGS: 41 13:24:46 -1898.057586 12.4344 BFGS: 42 13:24:46 -1900.020531 12.3553 BFGS: 43 13:24:47 -1901.962337 12.2756 BFGS: 44 13:24:48 -1903.883550 12.1952 BFGS: 45 13:24:49 -1905.784671 12.1141 BFGS: 46 13:24:49 -1907.666154 12.0324 BFGS: 47 13:24:50 -1909.528416 11.9500 BFGS: 48 13:24:51 -1911.371832 11.8669 BFGS: 49 13:24:51 -1913.196748 11.7831 BFGS: 50 13:24:52 -1915.003476 11.6986 BFGS: 51 13:24:53 -1916.792443 11.6160 BFGS: 52 13:24:54 -1918.564135 11.5303 BFGS: 53 13:24:54 -1920.318478 11.4437 BFGS: 54 13:24:55 -1922.055620 11.3564 BFGS: 55 13:24:56 -1923.775832 11.2709 BFGS: 56 13:24:57 -1925.479326 11.1821 BFGS: 57 13:24:58 -1927.166074 11.0925 BFGS: 58 13:24:58 -1928.836238 11.0022 BFGS: 59 13:24:59 -1930.489939 10.9112 BFGS: 60 13:25:00 -1932.127543 10.8232 BFGS: 61 13:25:00 -1933.749308 10.7307 BFGS: 62 13:25:01 -1935.354973 10.6373 BFGS: 63 13:25:02 -1936.945452 10.5520 BFGS: 64 13:25:03 -1938.520109 10.4572 BFGS: 65 13:25:04 -1940.078565 10.3613 BFGS: 66 13:25:04 -1941.620957 10.2645 BFGS: 67 13:25:05 -1943.147292 10.1669 BFGS: 68 13:25:05 -1944.657562 10.0684 BFGS: 69 13:25:06 -1946.151832 9.9699 BFGS: 70 13:25:07 -1947.630023 9.8695 BFGS: 71 13:25:08 -1949.092047 9.7683 BFGS: 72 13:25:08 -1950.537895 9.6661 BFGS: 73 13:25:08 -1951.967525 9.5630 BFGS: 74 13:25:09 -1953.380878 9.4588 BFGS: 75 13:25:10 -1954.777891 9.3538 BFGS: 76 13:25:11 -1956.159202 9.2537 BFGS: 77 13:25:11 -1957.524020 9.1465 BFGS: 78 13:25:12 -1958.872216 9.0384 BFGS: 79 13:25:12 -1960.203751 8.9293 BFGS: 80 13:25:13 -1961.518535 8.8192 BFGS: 81 13:25:14 -1962.816464 8.7080 BFGS: 82 13:25:15 -1964.097426 8.5957 BFGS: 83 13:25:15 -1965.361300 8.4823 BFGS: 84 13:25:16 -1966.607965 8.3678 BFGS: 85 13:25:17 -1967.837475 8.2544 BFGS: 86 13:25:18 -1969.049621 8.1389 BFGS: 87 13:25:18 -1970.244422 8.0210 BFGS: 88 13:25:19 -1971.421452 7.9018 BFGS: 89 13:25:19 -1972.580581 7.7815 BFGS: 90 13:25:20 -1973.721655 7.6600 BFGS: 91 13:25:20 -1974.844518 7.5372 BFGS: 92 13:25:21 -1975.949010 7.4132 BFGS: 93 13:25:22 -1977.034966 7.2880 BFGS: 94 13:25:22 -1978.102218 7.1614 BFGS: 95 13:25:23 -1979.150593 7.0336 BFGS: 96 13:25:24 -1980.179915 6.9045 BFGS: 97 13:25:24 -1981.190006 6.7741 BFGS: 98 13:25:25 -1982.180681 6.6424 BFGS: 99 13:25:25 -1983.151754 6.5093 BFGS: 100 13:25:26 -1984.103036 6.3748 BFGS: 101 13:25:26 -1985.034332 6.2390 BFGS: 102 13:25:27 -1985.945448 6.1018 BFGS: 103 13:25:27 -1986.836183 5.9631 BFGS: 104 13:25:28 -1987.706335 5.8231 BFGS: 105 13:25:29 -1988.555697 5.6816 BFGS: 106 13:25:29 -1989.384062 5.5386 BFGS: 107 13:25:30 -1990.191217 5.3942 BFGS: 108 13:25:31 -1990.976948 5.2483 BFGS: 109 13:25:32 -1991.741037 5.1009 BFGS: 110 13:25:33 -1992.483265 4.9520 BFGS: 111 13:25:34 -1993.203407 4.8016 BFGS: 112 13:25:35 -1993.901238 4.6496 BFGS: 113 13:25:36 -1994.576530 4.4960 BFGS: 114 13:25:36 -1995.229050 4.3409 BFGS: 115 13:25:38 -1995.858565 4.1842 BFGS: 116 13:25:39 -1996.464838 4.0259 BFGS: 117 13:25:40 -1997.047630 3.8659 BFGS: 118 13:25:40 -1997.606697 3.7043 BFGS: 119 13:25:41 -1998.141795 3.5411 BFGS: 120 13:25:42 -1998.652677 3.3762 BFGS: 121 13:25:42 -1999.139092 3.2096 BFGS: 122 13:25:43 -1999.600788 3.0413 BFGS: 123 13:25:43 -2000.037507 2.8712 BFGS: 124 13:25:44 -2000.449295 2.7048 BFGS: 125 13:25:45 -2000.836072 2.5313 BFGS: 126 13:25:45 -2001.197101 2.3560 BFGS: 127 13:25:45 -2001.532106 2.1790 BFGS: 128 13:25:46 -2001.840821 2.0001 BFGS: 129 13:25:47 -2002.122971 1.8194 BFGS: 130 13:25:48 -2002.378566 1.6536 BFGS: 131 13:25:48 -2002.609262 1.4692 BFGS: 132 13:25:49 -2002.812532 1.2829 BFGS: 133 13:25:49 -2002.988533 1.0978 BFGS: 134 13:25:50 -2003.136634 0.9078 BFGS: 135 13:25:50 -2003.256477 0.7156 BFGS: 136 13:25:51 -2003.347764 0.5215 BFGS: 137 13:25:51 -2003.410396 0.3268 BFGS: 138 13:25:52 -2003.443870 0.1286 BFGS: 139 13:25:53 -2003.449828 0.0281 BFGS: 140 13:25:53 -2003.449861 0.0219 BFGS: 141 13:25:54 -2003.449912 0.0167 BFGS: 142 13:25:55 -2003.449989 0.0022 BFGS: 143 13:25:56 -2003.449990 0.0002 BFGS: 144 13:25:56 -2003.449990 0.0000 BFGS: 145 13:25:57 -2003.449990 0.0000 BFGS: 146 13:25:57 -2003.449990 0.0000 BFGS: 147 13:25:58 -2003.449990 0.0000 Minimization converged after 147 steps. Maximum force component: 2.5104332781776436e-10 eV/Angstrom Maximum stress component: 2.4249173719420485e-13 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', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.87865202 0.87865202 0.87865202] [0.12134798 0.12134798 0.87865202] [0.12134798 0.87865202 0.12134798] [0.87865202 0.12134798 0.12134798] [0.87865202 0.87865202 0.12134798] [0.12134798 0.12134798 0.12134798] [0.87865202 0.12134798 0.87865202] [0.12134798 0.87865202 0.87865202] [0.87865202 0.37865202 0.37865202] [0.12134798 0.62134798 0.37865202] [0.12134798 0.37865202 0.62134798] [0.87865202 0.62134798 0.62134798] [0.87865202 0.37865202 0.62134798] [0.12134798 0.62134798 0.62134798] [0.87865202 0.62134798 0.37865202] [0.12134798 0.37865202 0.37865202] [0.37865202 0.87865202 0.37865202] [0.62134798 0.12134798 0.37865202] [0.62134798 0.87865202 0.62134798] [0.37865202 0.12134798 0.62134798] [0.37865202 0.87865202 0.62134798] [0.62134798 0.12134798 0.62134798] [0.37865202 0.12134798 0.37865202] [0.62134798 0.87865202 0.37865202] [0.37865202 0.37865202 0.87865202] [0.62134798 0.62134798 0.87865202] [0.62134798 0.37865202 0.12134798] [0.37865202 0.62134798 0.12134798] [0.37865202 0.37865202 0.12134798] [0.62134798 0.62134798 0.12134798] [0.37865202 0.62134798 0.87865202] [0.62134798 0.37865202 0.87865202] [0.67470314 0.67470314 0.67470314] [0.32529686 0.32529686 0.67470314] [0.32529686 0.67470314 0.32529686] [0.67470314 0.32529686 0.32529686] [0.67470314 0.67470314 0.32529686] [0.32529686 0.32529686 0.32529686] [0.67470314 0.32529686 0.67470314] [0.32529686 0.67470314 0.67470314] [0.67470314 0.17470314 0.17470314] [0.32529686 0.82529686 0.17470314] [0.32529686 0.17470314 0.82529686] [0.67470314 0.82529686 0.82529686] [0.67470314 0.17470314 0.82529686] [0.32529686 0.82529686 0.82529686] [0.67470314 0.82529686 0.17470314] [0.32529686 0.17470314 0.17470314] [0.17470314 0.67470314 0.17470314] [0.82529686 0.32529686 0.17470314] [0.82529686 0.67470314 0.82529686] [0.17470314 0.32529686 0.82529686] [0.17470314 0.67470314 0.82529686] [0.82529686 0.32529686 0.82529686] [0.17470314 0.32529686 0.17470314] [0.82529686 0.67470314 0.17470314] [0.17470314 0.17470314 0.67470314] [0.82529686 0.82529686 0.67470314] [0.82529686 0.17470314 0.32529686] [0.17470314 0.82529686 0.32529686] [0.17470314 0.17470314 0.32529686] [0.82529686 0.82529686 0.32529686] [0.17470314 0.82529686 0.67470314] [0.82529686 0.17470314 0.67470314] [1. 1. 1. ] [1. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [1. 0.25 0.25 ] [1. 0.75 0.25 ] [1. 0.25 0.75 ] [1. 0.75 0.75 ] [0.25 1. 0.25 ] [0.25 1. 0.75 ] [0.75 1. 0.25 ] [0.75 1. 0.75 ] [0.25 0.25 1. ] [0.75 0.25 1. ] [0.25 0.75 1. ] [0.75 0.75 1. ] [0.25 0.5 0.75 ] [0.25 0.5 0.25 ] [0.75 0.5 0.75 ] [0.75 0.5 0.25 ] [0.25 0.75 0.5 ] [0.75 0.75 0.5 ] [0.25 0.25 0.5 ] [0.75 0.25 0.5 ] [0.5 0.25 0.75 ] [0.5 0.75 0.75 ] [0.5 0.25 0.25 ] [0.5 0.75 0.25 ] [0.70037082 1. 1. ] [0.29962918 1. 1. ] [1. 0.70037082 1. ] [1. 0.29962918 1. ] [1. 1. 0.70037082] [1. 1. 0.29962918] [0.70037082 0.5 0.5 ] [0.29962918 0.5 0.5 ] [1. 0.20037082 0.5 ] [1. 0.79962918 0.5 ] [1. 0.5 0.20037082] [1. 0.5 0.79962918] [0.20037082 1. 0.5 ] [0.79962918 1. 0.5 ] [0.5 0.70037082 0.5 ] [0.5 0.29962918 0.5 ] [0.5 1. 0.20037082] [0.5 1. 0.79962918] [0.20037082 0.5 1. ] [0.79962918 0.5 1. ] [0.5 0.20037082 1. ] [0.5 0.79962918 1. ] [0.5 0.5 0.70037082] [0.5 0.5 0.29962918]] cellpar = Cell([[11.134463601373737, -8.323428366921638e-33, 1.2905971455845263e-32], [5.9740916553123e-32, 11.134463601373737, -1.645434904586269e-17], [3.1932253777231373e-31, -1.645434904586309e-17, 11.134463601373737]]) forces = [[ 1.04561152e-10 1.04561152e-10 1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 -1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 -1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 -1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 1.04561152e-10 -1.04561152e-10] [-1.04561152e-10 -1.04561152e-10 -1.04561152e-10] [ 1.04561152e-10 -1.04561152e-10 1.04561152e-10] [-1.04561152e-10 1.04561152e-10 1.04561152e-10] [-2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 -2.51043328e-10 2.51043328e-10] [ 2.51043328e-10 2.51043328e-10 2.51043328e-10] [-2.51043328e-10 2.51043328e-10 -2.51043328e-10] [ 2.51043328e-10 -2.51043328e-10 -2.51043328e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 9.06350297e-60 -2.63506291e-29 3.20965302e-28] [ 5.18963803e-60 -6.95363824e-30 1.82258518e-28] [-6.12464039e-60 -3.03764197e-29 -2.07877185e-28] [-8.60913901e-60 4.64795819e-29 -3.08887930e-28] [ 2.20320538e-28 -5.00278260e-46 3.38532388e-28] [ 1.21505679e-28 4.73777033e-46 -3.20599321e-28] [-1.60665641e-28 1.82990480e-31 4.54914333e-28] [-2.31665948e-28 3.65980960e-31 -3.45486026e-28] [-1.69815165e-28 3.22063245e-29 3.65980960e-31] [ 8.34436588e-29 8.85673923e-29 1.82990480e-31] [-8.78354304e-29 -3.65980960e-30 5.40841362e-48] [ 9.19527162e-29 4.48326676e-30 3.65980960e-31] [ 8.19797350e-29 -6.70643289e-47 4.53816390e-29] [ 3.07424006e-29 1.86049428e-46 -1.25897450e-28] [-1.08330364e-28 -1.23311830e-46 8.34436588e-29] [-6.00666250e-29 1.11480926e-46 -7.54378253e-29] [ 7.02683443e-29 -2.56186672e-29 3.78588953e-47] [-9.69849544e-29 -8.86360137e-31 1.30985017e-48] [ 7.61240396e-29 3.87939817e-29 -5.73291844e-47] [-1.38340803e-28 -2.63506291e-29 3.89405780e-47] [ 9.14952400e-32 -1.24433526e-28 -3.22063245e-29] [-2.23193667e-60 1.31753146e-28 -1.02474669e-28] [ 9.14952400e-32 -1.91774023e-28 1.15649983e-28] [ 9.14952400e-32 6.00208774e-29 2.78603006e-29] [-2.35395241e-10 -5.48971440e-31 1.82990480e-31] [ 2.35395241e-10 1.82990480e-31 -1.82990480e-31] [ 3.65980960e-31 -2.35395241e-10 3.47131715e-28] [ 1.26299101e-42 2.35395241e-10 -3.47863677e-28] [ 3.65980960e-31 3.47680687e-28 -2.35395241e-10] [ 6.75084209e-42 -3.47634939e-28 2.35395241e-10] [-2.35395241e-10 -3.65980960e-31 -3.65980960e-31] [ 2.35395241e-10 -3.65980960e-31 3.65980960e-31] [ 3.65980960e-31 -2.35395241e-10 3.47497696e-28] [ 3.65980960e-31 2.35395241e-10 -3.47497696e-28] [-1.82990480e-31 3.47497696e-28 -2.35395241e-10] [-5.48971440e-31 -3.47497696e-28 2.35395241e-10] [-2.35395241e-10 -4.11728580e-31 3.65980960e-31] [ 2.35395241e-10 -3.20233340e-31 -3.65980960e-31] [-5.48971440e-31 -2.35395241e-10 3.47497696e-28] [-1.82990480e-31 2.35395241e-10 -3.48229658e-28] [ 5.48971440e-31 3.47314706e-28 -2.35395241e-10] [ 1.82990480e-31 -3.47177463e-28 2.35395241e-10] [-2.35395241e-10 -7.31961920e-31 1.82990480e-31] [ 2.35395241e-10 3.65980960e-31 1.82990480e-31] [ 1.82990480e-31 -2.35395241e-10 3.47268958e-28] [-1.82990480e-31 2.35395241e-10 -3.47589191e-28] [-3.65980960e-31 3.47131715e-28 -2.35395241e-10] [-3.65980960e-31 -3.47131715e-28 2.35395241e-10]] stress = [ 2.42491737e-13 2.42491737e-13 2.42491737e-13 8.27379707e-29 -1.06049978e-33 -3.17524927e-49] energy per atom = -17.27112060255407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0