element(s): ['Al', 'Ni'] AFLOW prototype label: A4B3_cI112_230_af_g Parameter names: ['a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.3441', '0.74197065', '0.3690198'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.74197065 0. 0.25 ] [0.125 0.3690198 0.8809802 ]] spacegroup = 230 cell = [[11.3441, 0, 0], [0, 11.3441, 0], [0, 0, 11.3441]] ========================================= Step Time Energy fmax BFGS: 0 15:40:40 -1716.560258 13.908704 BFGS: 1 15:40:41 -1718.805420 13.901165 BFGS: 2 15:40:41 -1720.996828 13.876659 BFGS: 3 15:40:41 -1723.171715 13.847075 BFGS: 4 15:40:41 -1725.334837 13.814612 BFGS: 5 15:40:41 -1727.487406 13.780081 BFGS: 6 15:40:41 -1729.629790 13.743839 BFGS: 7 15:40:41 -1731.762107 13.706058 BFGS: 8 15:40:42 -1733.884427 13.669096 BFGS: 9 15:40:42 -1735.995910 13.628269 BFGS: 10 15:40:43 -1738.097683 13.587894 BFGS: 11 15:40:43 -1740.190151 13.544507 BFGS: 12 15:40:44 -1742.272806 13.499873 BFGS: 13 15:40:44 -1744.345647 13.454003 BFGS: 14 15:40:44 -1746.408684 13.406917 BFGS: 15 15:40:45 -1748.462133 13.362135 BFGS: 16 15:40:45 -1750.506477 13.312698 BFGS: 17 15:40:46 -1752.541014 13.262133 BFGS: 18 15:40:46 -1754.565734 13.210441 BFGS: 19 15:40:47 -1756.580631 13.157634 BFGS: 20 15:40:47 -1758.585696 13.103728 BFGS: 21 15:40:48 -1760.581218 13.054003 BFGS: 22 15:40:48 -1762.567603 12.997958 BFGS: 23 15:40:49 -1764.544043 12.940879 BFGS: 24 15:40:49 -1766.510476 12.882757 BFGS: 25 15:40:49 -1768.466846 12.823595 BFGS: 26 15:40:50 -1770.413092 12.763398 BFGS: 27 15:40:50 -1772.349148 12.702172 BFGS: 28 15:40:51 -1774.274936 12.639924 BFGS: 29 15:40:51 -1776.190375 12.576656 BFGS: 30 15:40:52 -1778.095372 12.512372 BFGS: 31 15:40:52 -1779.989831 12.447074 BFGS: 32 15:40:53 -1781.873648 12.380761 BFGS: 33 15:40:53 -1783.746716 12.313434 BFGS: 34 15:40:54 -1785.608923 12.245091 BFGS: 35 15:40:54 -1787.460151 12.175731 BFGS: 36 15:40:54 -1789.300281 12.105350 BFGS: 37 15:40:55 -1791.129189 12.033947 BFGS: 38 15:40:55 -1792.946749 11.961517 BFGS: 39 15:40:56 -1794.752831 11.888057 BFGS: 40 15:40:56 -1796.547635 11.817104 BFGS: 41 15:40:56 -1798.330747 11.741566 BFGS: 42 15:40:57 -1800.102022 11.664982 BFGS: 43 15:40:57 -1801.861315 11.587353 BFGS: 44 15:40:58 -1803.608505 11.509826 BFGS: 45 15:40:58 -1805.343046 11.429968 BFGS: 46 15:40:59 -1807.065362 11.349111 BFGS: 47 15:40:59 -1808.775205 11.267208 BFGS: 48 15:41:00 -1810.472380 11.184239 BFGS: 49 15:41:00 -1812.156711 11.100193 BFGS: 50 15:41:00 -1813.828028 11.015057 BFGS: 51 15:41:01 -1815.486170 10.928823 BFGS: 52 15:41:01 -1817.131133 10.846113 BFGS: 53 15:41:01 -1818.764674 10.762522 BFGS: 54 15:41:02 -1820.384957 10.673260 BFGS: 55 15:41:02 -1821.990874 10.582701 BFGS: 56 15:41:03 -1823.582546 10.490943 BFGS: 57 15:41:03 -1825.159927 10.398009 BFGS: 58 15:41:03 -1826.722915 10.303904 BFGS: 59 15:41:04 -1828.271381 10.208626 BFGS: 60 15:41:04 -1829.805176 10.112172 BFGS: 61 15:41:05 -1831.324144 10.014534 BFGS: 62 15:41:06 -1832.828120 9.915705 BFGS: 63 15:41:06 -1834.316935 9.815677 BFGS: 64 15:41:07 -1835.790418 9.714442 BFGS: 65 15:41:07 -1837.248394 9.611991 BFGS: 66 15:41:08 -1838.690686 9.508314 BFGS: 67 15:41:08 -1840.117115 9.403402 BFGS: 68 15:41:08 -1841.527501 9.297247 BFGS: 69 15:41:09 -1842.921660 9.189838 BFGS: 70 15:41:09 -1844.299410 9.081165 BFGS: 71 15:41:09 -1845.660565 8.971219 BFGS: 72 15:41:10 -1847.004937 8.859990 BFGS: 73 15:41:10 -1848.332337 8.747468 BFGS: 74 15:41:11 -1849.642620 8.635439 BFGS: 75 15:41:11 -1850.936321 8.529659 BFGS: 76 15:41:12 -1852.213527 8.413309 BFGS: 77 15:41:12 -1853.472860 8.295554 BFGS: 78 15:41:12 -1854.714235 8.176451 BFGS: 79 15:41:13 -1855.937464 8.055990 BFGS: 80 15:41:13 -1857.142350 7.934162 BFGS: 81 15:41:14 -1858.328695 7.810955 BFGS: 82 15:41:14 -1859.496295 7.686359 BFGS: 83 15:41:14 -1860.644945 7.560364 BFGS: 84 15:41:15 -1861.774436 7.432958 BFGS: 85 15:41:15 -1862.884560 7.304128 BFGS: 86 15:41:16 -1863.975305 7.175675 BFGS: 87 15:41:16 -1865.046521 7.043974 BFGS: 88 15:41:17 -1866.097648 6.910842 BFGS: 89 15:41:17 -1867.128572 6.780347 BFGS: 90 15:41:17 -1868.140059 6.644385 BFGS: 91 15:41:18 -1869.130552 6.506824 BFGS: 92 15:41:18 -1870.100062 6.367741 BFGS: 93 15:41:19 -1871.048424 6.227130 BFGS: 94 15:41:19 -1871.975436 6.084986 BFGS: 95 15:41:20 -1872.881436 5.945445 BFGS: 96 15:41:20 -1873.766059 5.800289 BFGS: 97 15:41:20 -1874.628436 5.653520 BFGS: 98 15:41:21 -1875.468472 5.505149 BFGS: 99 15:41:21 -1876.286140 5.359909 BFGS: 100 15:41:22 -1877.082057 5.213007 BFGS: 101 15:41:22 -1877.855089 5.059761 BFGS: 102 15:41:23 -1878.605055 4.904959 BFGS: 103 15:41:23 -1879.331581 4.748503 BFGS: 104 15:41:24 -1880.034417 4.590394 BFGS: 105 15:41:24 -1880.713303 4.430610 BFGS: 106 15:41:24 -1881.367989 4.269139 BFGS: 107 15:41:25 -1881.998220 4.105966 BFGS: 108 15:41:25 -1882.603741 3.941077 BFGS: 109 15:41:26 -1883.184297 3.774457 BFGS: 110 15:41:26 -1883.739626 3.606093 BFGS: 111 15:41:27 -1884.270136 3.443806 BFGS: 112 15:41:28 -1884.775596 3.271919 BFGS: 113 15:41:28 -1885.255128 3.102499 BFGS: 114 15:41:29 -1885.708849 2.927104 BFGS: 115 15:41:29 -1886.135931 2.749836 BFGS: 116 15:41:30 -1886.536183 2.570740 BFGS: 117 15:41:30 -1886.909332 2.389789 BFGS: 118 15:41:31 -1887.255108 2.206978 BFGS: 119 15:41:31 -1887.573230 2.022285 BFGS: 120 15:41:32 -1887.863446 1.839886 BFGS: 121 15:41:32 -1888.126093 1.651469 BFGS: 122 15:41:33 -1888.360187 1.461031 BFGS: 123 15:41:33 -1888.565499 1.268696 BFGS: 124 15:41:34 -1888.741719 1.074373 BFGS: 125 15:41:34 -1888.889356 0.887681 BFGS: 126 15:41:35 -1889.007798 0.688982 BFGS: 127 15:41:35 -1889.096432 0.488997 BFGS: 128 15:41:36 -1889.154754 0.286484 BFGS: 129 15:41:36 -1889.182526 0.082455 BFGS: 130 15:41:36 -1889.184999 0.005284 BFGS: 131 15:41:37 -1889.185001 0.003268 BFGS: 132 15:41:37 -1889.185002 0.000007 BFGS: 133 15:41:37 -1889.185002 0.000000 BFGS: 134 15:41:38 -1889.185002 0.000000 Minimization converged after 134 steps. Maximum force component: 5.462094428321927e-09 eV/Angstrom Maximum stress component: 3.855634657625755e-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', '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', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [7.34882370e-01 5.83284402e-33 2.50000000e-01] [7.65117630e-01 0.00000000e+00 7.50000000e-01] [2.65117630e-01 5.00000000e-01 2.50000000e-01] [2.34882370e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 7.34882370e-01 0.00000000e+00] [7.50000000e-01 7.65117630e-01 1.70159809e-32] [2.50000000e-01 2.65117630e-01 5.00000000e-01] [7.50000000e-01 2.34882370e-01 5.00000000e-01] [6.03447175e-33 2.50000000e-01 7.34882370e-01] [0.00000000e+00 7.50000000e-01 7.65117630e-01] [5.00000000e-01 2.50000000e-01 2.65117630e-01] [5.00000000e-01 7.50000000e-01 2.34882370e-01] [7.50000000e-01 9.84882370e-01 0.00000000e+00] [7.50000000e-01 1.51176295e-02 5.00000000e-01] [2.50000000e-01 5.15117630e-01 0.00000000e+00] [2.50000000e-01 4.84882370e-01 5.00000000e-01] [4.84882370e-01 5.00000000e-01 2.50000000e-01] [5.15117630e-01 0.00000000e+00 2.50000000e-01] [1.51176295e-02 5.00000000e-01 7.50000000e-01] [9.84882370e-01 0.00000000e+00 7.50000000e-01] [7.83221562e-33 2.50000000e-01 5.15117630e-01] [5.00000000e-01 2.50000000e-01 4.84882370e-01] [9.88657964e-33 7.50000000e-01 9.84882370e-01] [5.00000000e-01 7.50000000e-01 1.51176295e-02] [2.65117630e-01 0.00000000e+00 7.50000000e-01] [2.34882370e-01 9.30867626e-33 2.50000000e-01] [7.34882370e-01 5.00000000e-01 7.50000000e-01] [7.65117630e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 2.65117630e-01 1.12309979e-32] [2.50000000e-01 2.34882370e-01 0.00000000e+00] [7.50000000e-01 7.34882370e-01 5.00000000e-01] [2.50000000e-01 7.65117630e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 2.65117630e-01] [8.60275547e-33 2.50000000e-01 2.34882370e-01] [5.00000000e-01 7.50000000e-01 7.34882370e-01] [5.00000000e-01 2.50000000e-01 7.65117630e-01] [7.50000000e-01 5.15117630e-01 5.00000000e-01] [7.50000000e-01 4.84882370e-01 5.84692078e-33] [2.50000000e-01 9.84882370e-01 5.00000000e-01] [2.50000000e-01 1.51176295e-02 4.37860970e-32] [1.51176295e-02 1.47749616e-33 2.50000000e-01] [9.84882370e-01 5.00000000e-01 2.50000000e-01] [4.84882370e-01 0.00000000e+00 7.50000000e-01] [5.15117630e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.50000000e-01 9.84882370e-01] [9.11616763e-33 2.50000000e-01 1.51176295e-02] [5.00000000e-01 7.50000000e-01 5.15117630e-01] [2.29826379e-32 7.50000000e-01 4.84882370e-01] [1.25000000e-01 3.66698994e-01 8.83301006e-01] [3.75000000e-01 6.33301006e-01 3.83301006e-01] [8.75000000e-01 8.66698994e-01 6.16698994e-01] [6.25000000e-01 1.33301006e-01 1.16698994e-01] [8.83301006e-01 1.25000000e-01 3.66698994e-01] [3.83301006e-01 3.75000000e-01 6.33301006e-01] [6.16698994e-01 8.75000000e-01 8.66698994e-01] [1.16698994e-01 6.25000000e-01 1.33301006e-01] [3.66698994e-01 8.83301006e-01 1.25000000e-01] [6.33301006e-01 3.83301006e-01 3.75000000e-01] [8.66698994e-01 6.16698994e-01 8.75000000e-01] [1.33301006e-01 1.16698994e-01 6.25000000e-01] [1.16698994e-01 3.75000000e-01 3.66698994e-01] [3.83301006e-01 6.25000000e-01 8.66698994e-01] [6.16698994e-01 1.25000000e-01 6.33301006e-01] [8.83301006e-01 8.75000000e-01 1.33301006e-01] [8.75000000e-01 1.33301006e-01 8.83301006e-01] [1.25000000e-01 6.33301006e-01 6.16698994e-01] [6.25000000e-01 8.66698994e-01 3.83301006e-01] [3.75000000e-01 3.66698994e-01 1.16698994e-01] [6.33301006e-01 6.16698994e-01 1.25000000e-01] [1.33301006e-01 8.83301006e-01 8.75000000e-01] [3.66698994e-01 1.16698994e-01 3.75000000e-01] [8.66698994e-01 3.83301006e-01 6.25000000e-01] [8.75000000e-01 6.33301006e-01 1.16698994e-01] [6.25000000e-01 3.66698994e-01 6.16698994e-01] [1.25000000e-01 1.33301006e-01 3.83301006e-01] [3.75000000e-01 8.66698994e-01 8.83301006e-01] [1.16698994e-01 8.75000000e-01 6.33301006e-01] [6.16698994e-01 6.25000000e-01 3.66698994e-01] [3.83301006e-01 1.25000000e-01 1.33301006e-01] [8.83301006e-01 3.75000000e-01 8.66698994e-01] [6.33301006e-01 1.16698994e-01 8.75000000e-01] [3.66698994e-01 6.16698994e-01 6.25000000e-01] [1.33301006e-01 3.83301006e-01 1.25000000e-01] [8.66698994e-01 8.83301006e-01 3.75000000e-01] [3.75000000e-01 1.33301006e-01 6.16698994e-01] [1.25000000e-01 8.66698994e-01 1.16698994e-01] [6.25000000e-01 6.33301006e-01 8.83301006e-01] [8.75000000e-01 3.66698994e-01 3.83301006e-01] [6.16698994e-01 3.75000000e-01 1.33301006e-01] [1.16698994e-01 1.25000000e-01 8.66698994e-01] [8.83301006e-01 6.25000000e-01 6.33301006e-01] [3.83301006e-01 8.75000000e-01 3.66698994e-01] [1.33301006e-01 6.16698994e-01 3.75000000e-01] [8.66698994e-01 1.16698994e-01 1.25000000e-01] [6.33301006e-01 8.83301006e-01 6.25000000e-01] [3.66698994e-01 3.83301006e-01 8.75000000e-01]] cellpar = Cell([[10.688776037900984, -1.6446698847654392e-32, 1.0407537642915448e-32], [-2.4840699972367724e-32, 10.688776037900984, -2.1149517410965718e-19], [-1.0431171044613588e-32, -2.114951741096357e-19, 10.688776037900984]]) forces = [[ 2.67011989e-29 7.02663128e-31 1.40532626e-29] [-4.56731033e-30 -8.43195754e-30 1.12426101e-29] [-4.37407797e-29 9.44203579e-30 -3.24981697e-30] [ 1.40532626e-29 -2.81065251e-30 5.26997346e-30] [ 1.40532626e-29 1.54585888e-29 -9.83728380e-30] [-7.02663128e-31 -2.52958726e-29 -1.96745676e-29] [-1.12426101e-29 -1.12426101e-29 4.21597877e-30] [-5.62130503e-30 -2.17825570e-29 1.68639151e-29] [-4.21597877e-30 -2.81065251e-30 -5.62130503e-30] [-2.24852201e-29 -1.68639151e-29 1.40532626e-29] [ 3.37278302e-29 1.82692413e-29 4.56731033e-29] [-1.19452732e-29 5.90237028e-29 -1.96745676e-29] [-3.37278302e-29 -1.96745676e-29 -1.40532626e-30] [ 8.43195754e-30 2.81065251e-30 -1.05399469e-29] [-2.81065251e-30 4.32471925e-63 -2.73669986e-63] [ 1.47559257e-29 2.38905464e-29 -2.52958726e-29] [ 3.41636980e-09 7.02663128e-30 1.19452732e-29] [-3.41636980e-09 -5.62130503e-30 5.62130503e-30] [-3.41636980e-09 -3.09171777e-29 8.43195754e-30] [ 3.41636980e-09 3.93491352e-29 1.40532626e-30] [ 5.62130503e-30 3.41636980e-09 -5.91665891e-29] [-3.51331564e-30 -3.41636980e-09 6.33825679e-29] [ 7.93963845e-42 -3.41636980e-09 3.52760427e-29] [ 2.10798939e-30 3.41636980e-09 -4.93293053e-29] [ 5.62130503e-30 -5.63559366e-29 3.41636980e-09] [-6.67529972e-30 8.44624617e-29 -3.41636980e-09] [-1.96745676e-29 8.86784405e-29 -3.41636980e-09] [ 3.89978036e-29 -7.81384936e-29 3.41636980e-09] [-2.14312254e-29 3.41636980e-09 -5.77612629e-29] [-7.02663128e-30 -3.41636980e-09 6.68958835e-29] [-1.12426101e-29 -3.41636980e-09 5.21399578e-29] [ 1.26479363e-29 3.41636980e-09 -5.77612629e-29] [ 3.41636980e-09 2.23095543e-29 1.15939416e-29] [-3.41636980e-09 -1.72152466e-29 -1.19452732e-29] [-3.41636980e-09 1.40532626e-30 1.68639151e-29] [ 3.41636980e-09 9.83728380e-30 -1.96745676e-29] [-1.54585888e-29 5.77612629e-29 -3.41636980e-09] [ 1.12426101e-29 -5.63559366e-29 3.41636980e-09] [-1.40532626e-30 -8.93811036e-29 3.41636980e-09] [ 1.29992679e-29 8.30571355e-29 -3.41636980e-09] [-3.41636980e-09 1.40532626e-30 1.40532626e-30] [ 3.41636980e-09 -5.62130503e-30 -1.26479363e-29] [ 3.41636980e-09 2.10798939e-30 3.51331564e-30] [-3.41636980e-09 -1.40532626e-30 -4.21597877e-30] [ 1.40532626e-30 -3.41636980e-09 6.90038729e-29] [-2.10798939e-30 3.41636980e-09 -8.16518092e-29] [ 2.81065251e-30 3.41636980e-09 -7.60305042e-29] [ 5.62130503e-30 -3.41636980e-09 7.74358304e-29] [-7.02663128e-30 6.19772416e-29 -3.41636980e-09] [-3.33403353e-42 -7.88411567e-29 3.41636980e-09] [ 5.62130503e-30 -7.60305042e-29 3.41636980e-09] [-1.40532626e-30 6.33825679e-29 -3.41636980e-09] [-7.02663128e-30 -3.41636980e-09 6.19772416e-29] [ 8.43195754e-30 3.41636980e-09 -7.04091992e-29] [-7.02663128e-30 3.41636980e-09 -6.97065360e-29] [-4.91864190e-30 -3.41636980e-09 6.32069021e-29] [-3.41636980e-09 -2.81065251e-30 8.43195754e-30] [ 3.41636980e-09 9.83728380e-30 -4.21597877e-30] [ 3.41636980e-09 -1.77861604e-30 1.96745676e-29] [-3.41636980e-09 -1.75665782e-29 3.86464721e-30] [ 3.51331564e-30 -7.21658570e-29 3.41636980e-09] [-3.51331564e-30 7.04091992e-29 -3.41636980e-09] [-5.62130503e-30 7.32198517e-29 -3.41636980e-09] [-3.33403353e-42 -5.35452841e-29 3.41636980e-09] [ 8.43195754e-30 5.46209443e-09 -5.46209443e-09] [ 8.60762332e-30 -5.46209443e-09 -5.46209443e-09] [-1.40532626e-30 5.46209443e-09 5.46209443e-09] [-1.40532626e-30 -5.46209443e-09 5.46209443e-09] [-5.46209443e-09 -1.07549606e-28 5.46209443e-09] [-5.46209443e-09 1.12292582e-28 -5.46209443e-09] [ 5.46209443e-09 -1.10184593e-28 5.46209443e-09] [ 5.46209443e-09 1.09481930e-28 -5.46209443e-09] [ 5.46209443e-09 -5.46209443e-09 1.03860625e-28] [-5.46209443e-09 -5.46209443e-09 1.15103235e-28] [ 5.46209443e-09 5.46209443e-09 -1.10184593e-28] [-5.46209443e-09 5.46209443e-09 -1.05265951e-28] [ 5.46209443e-09 -1.14049240e-28 5.46209443e-09] [-5.46209443e-09 -1.08076604e-28 5.46209443e-09] [ 5.46209443e-09 1.10184593e-28 -5.46209443e-09] [-5.46209443e-09 1.04563288e-28 -5.46209443e-09] [ 1.80243547e-41 -5.46209443e-09 -5.46209443e-09] [ 1.40532626e-30 -5.46209443e-09 5.46209443e-09] [ 4.21597877e-30 5.46209443e-09 -5.46209443e-09] [-4.56731033e-30 5.46209443e-09 5.46209443e-09] [-5.46209443e-09 5.46209443e-09 -1.05968614e-28] [-5.46209443e-09 -5.46209443e-09 1.10184593e-28] [ 5.46209443e-09 5.46209443e-09 -1.16508561e-28] [ 5.46209443e-09 -5.46209443e-09 1.03157962e-28] [-7.02663128e-30 -5.46209443e-09 5.46209443e-09] [ 1.49315915e-29 5.46209443e-09 5.46209443e-09] [ 1.75665782e-30 -5.46209443e-09 -5.46209443e-09] [ 1.12426101e-29 5.46209443e-09 -5.46209443e-09] [ 5.46209443e-09 9.52530016e-29 -5.46209443e-09] [ 5.46209443e-09 -1.11589919e-28 5.46209443e-09] [-5.46209443e-09 1.20724540e-28 -5.46209443e-09] [-5.46209443e-09 -1.20548874e-28 5.46209443e-09] [-5.46209443e-09 5.46209443e-09 -1.13697909e-28] [ 5.46209443e-09 5.46209443e-09 -8.20780680e-29] [-5.46209443e-09 -5.46209443e-09 1.04387622e-28] [ 5.46209443e-09 -5.46209443e-09 9.75366568e-29] [-1.61612520e-29 -5.46209443e-09 5.46209443e-09] [-2.45932095e-30 5.46209443e-09 5.46209443e-09] [-4.21597877e-30 -5.46209443e-09 -5.46209443e-09] [-1.40532626e-30 5.46209443e-09 -5.46209443e-09] [ 5.46209443e-09 1.07725272e-28 -5.46209443e-09] [ 5.46209443e-09 -1.03157962e-28 5.46209443e-09] [-5.46209443e-09 1.09481930e-28 -5.46209443e-09] [-5.46209443e-09 -9.54286674e-29 5.46209443e-09] [-5.46209443e-09 5.46209443e-09 -1.16508561e-28] [ 5.46209443e-09 5.46209443e-09 -1.15103235e-28] [-5.46209443e-09 -5.46209443e-09 9.92933146e-29] [ 5.46209443e-09 -5.46209443e-09 9.78879884e-29]] stress = [-3.85563466e-11 -3.85563466e-11 -3.85563466e-11 -1.27006142e-29 2.15771709e-33 4.50654152e-52] energy per atom = -16.86772323600284 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0