element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_mC28_15_f_e2f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.8274', '0.4275665', '0.44659012', '81.5056', '0.41328487', '0.8837067', '0.70242178', '0.094352322', '0.9035336', '0.93194864', '0.4066338', '0.78565419', '0.39551601', '0.29387664'] Parameter values for parameter set 1: ['12.1357', '0.40989807', '0.43385219', '78.1354', '0.58118591', '0.6160505', '0.19947948', '0.90490285', '0.59809401', '0.43498172', '0.59873978', '0.71184084', '0.90265553', '0.69440332'] model name: MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.6162933 0.20242178 0.90564768] [0. 0.58671513 0.25 ] [0.5964664 0.43194864 0.5933662 ] [0.71434581 0.89551601 0.70612336]] spacegroup = 15 cell = [[11.8274, 0, 0], [0, 5.057, 0], [0.78021872203743, 0, 5.224058072589]] ========================================= Step Time Energy fmax BFGS: 0 11:36:27 -135.860411 2.3196 BFGS: 1 11:36:28 -136.092918 2.3041 BFGS: 2 11:36:28 -136.430308 2.2788 BFGS: 3 11:36:28 -136.753208 2.2515 BFGS: 4 11:36:28 -137.062224 2.2224 BFGS: 5 11:36:28 -137.357894 2.1918 BFGS: 6 11:36:28 -137.640734 2.1598 BFGS: 7 11:36:28 -137.911261 2.1266 BFGS: 8 11:36:28 -138.170017 2.0925 BFGS: 9 11:36:28 -138.417567 2.0577 BFGS: 10 11:36:28 -138.654502 2.0222 BFGS: 11 11:36:28 -138.881428 1.9863 BFGS: 12 11:36:28 -139.098958 1.9501 BFGS: 13 11:36:28 -139.307693 1.9137 BFGS: 14 11:36:28 -139.508214 1.8772 BFGS: 15 11:36:29 -139.701072 1.8404 BFGS: 16 11:36:29 -139.886774 1.8036 BFGS: 17 11:36:29 -140.065780 1.7667 BFGS: 18 11:36:29 -140.238499 1.7296 BFGS: 19 11:36:29 -140.405282 1.6922 BFGS: 20 11:36:29 -140.566428 1.6546 BFGS: 21 11:36:29 -140.722178 1.6166 BFGS: 22 11:36:29 -140.872723 1.5782 BFGS: 23 11:36:29 -141.018202 1.5393 BFGS: 24 11:36:29 -141.158714 1.4998 BFGS: 25 11:36:29 -141.294315 1.4596 BFGS: 26 11:36:29 -141.425027 1.4186 BFGS: 27 11:36:29 -141.550848 1.3769 BFGS: 28 11:36:29 -141.671756 1.3342 BFGS: 29 11:36:29 -141.787720 1.2906 BFGS: 30 11:36:29 -141.898708 1.2459 BFGS: 31 11:36:29 -142.004694 1.2003 BFGS: 32 11:36:29 -142.105667 1.1535 BFGS: 33 11:36:29 -142.201640 1.1056 BFGS: 34 11:36:29 -142.292652 1.0567 BFGS: 35 11:36:29 -142.378773 1.0066 BFGS: 36 11:36:29 -142.460104 0.9556 BFGS: 37 11:36:29 -142.536777 0.9035 BFGS: 38 11:36:29 -142.608956 0.8506 BFGS: 39 11:36:29 -142.676828 0.7968 BFGS: 40 11:36:29 -142.740603 0.7423 BFGS: 41 11:36:29 -142.800506 0.6871 BFGS: 42 11:36:30 -142.856771 0.6313 BFGS: 43 11:36:30 -142.909636 0.5752 BFGS: 44 11:36:30 -142.959335 0.5187 BFGS: 45 11:36:30 -143.006098 0.4620 BFGS: 46 11:36:30 -143.050140 0.4052 BFGS: 47 11:36:30 -143.091659 0.3497 BFGS: 48 11:36:30 -143.130834 0.3378 BFGS: 49 11:36:30 -143.167822 0.3224 BFGS: 50 11:36:30 -143.202751 0.3030 BFGS: 51 11:36:31 -143.235725 0.2790 BFGS: 52 11:36:31 -143.266820 0.2631 BFGS: 53 11:36:31 -143.296099 0.2820 BFGS: 54 11:36:31 -143.323635 0.2974 BFGS: 55 11:36:31 -143.349668 0.3071 BFGS: 56 11:36:31 -143.375003 0.3036 BFGS: 57 11:36:31 -143.392054 0.2769 BFGS: 58 11:36:31 -143.414219 0.2105 BFGS: 59 11:36:31 -143.423458 0.1632 BFGS: 60 11:36:31 -143.426426 0.1439 BFGS: 61 11:36:32 -143.428732 0.1436 BFGS: 62 11:36:32 -143.434196 0.1512 BFGS: 63 11:36:32 -143.442133 0.1369 BFGS: 64 11:36:32 -143.449882 0.1058 BFGS: 65 11:36:32 -143.454828 0.1068 BFGS: 66 11:36:32 -143.457608 0.1093 BFGS: 67 11:36:32 -143.459594 0.1083 BFGS: 68 11:36:32 -143.463156 0.0985 BFGS: 69 11:36:32 -143.466539 0.0791 BFGS: 70 11:36:32 -143.469385 0.0593 BFGS: 71 11:36:33 -143.470923 0.0476 BFGS: 72 11:36:33 -143.471875 0.0392 BFGS: 73 11:36:33 -143.472802 0.0392 BFGS: 74 11:36:33 -143.473729 0.0424 BFGS: 75 11:36:33 -143.474403 0.0367 BFGS: 76 11:36:33 -143.474813 0.0235 BFGS: 77 11:36:33 -143.475053 0.0155 BFGS: 78 11:36:33 -143.475195 0.0178 BFGS: 79 11:36:33 -143.475312 0.0159 BFGS: 80 11:36:33 -143.475426 0.0158 BFGS: 81 11:36:33 -143.475522 0.0114 BFGS: 82 11:36:33 -143.475581 0.0093 BFGS: 83 11:36:33 -143.475612 0.0074 BFGS: 84 11:36:33 -143.475631 0.0068 BFGS: 85 11:36:33 -143.475641 0.0066 BFGS: 86 11:36:34 -143.475646 0.0066 BFGS: 87 11:36:34 -143.475650 0.0066 BFGS: 88 11:36:34 -143.475655 0.0065 BFGS: 89 11:36:34 -143.475665 0.0061 BFGS: 90 11:36:34 -143.475680 0.0051 BFGS: 91 11:36:34 -143.475695 0.0043 BFGS: 92 11:36:34 -143.475704 0.0041 BFGS: 93 11:36:34 -143.475709 0.0034 BFGS: 94 11:36:34 -143.475715 0.0027 BFGS: 95 11:36:34 -143.475721 0.0027 BFGS: 96 11:36:34 -143.475726 0.0029 BFGS: 97 11:36:34 -143.475729 0.0027 BFGS: 98 11:36:34 -143.475733 0.0028 BFGS: 99 11:36:34 -143.475737 0.0027 BFGS: 100 11:36:34 -143.475742 0.0020 BFGS: 101 11:36:35 -143.475744 0.0020 BFGS: 102 11:36:35 -143.475745 0.0017 BFGS: 103 11:36:35 -143.475746 0.0012 BFGS: 104 11:36:35 -143.475747 0.0005 BFGS: 105 11:36:35 -143.475747 0.0004 BFGS: 106 11:36:35 -143.475747 0.0004 BFGS: 107 11:36:35 -143.475747 0.0004 BFGS: 108 11:36:35 -143.475747 0.0004 BFGS: 109 11:36:35 -143.475748 0.0004 BFGS: 110 11:36:35 -143.475748 0.0003 BFGS: 111 11:36:35 -143.475748 0.0003 BFGS: 112 11:36:35 -143.475748 0.0003 BFGS: 113 11:36:35 -143.475748 0.0003 BFGS: 114 11:36:35 -143.475748 0.0004 BFGS: 115 11:36:36 -143.475748 0.0003 BFGS: 116 11:36:36 -143.475748 0.0001 BFGS: 117 11:36:36 -143.475748 0.0000 BFGS: 118 11:36:36 -143.475748 0.0000 BFGS: 119 11:36:36 -143.475748 0.0000 BFGS: 120 11:36:36 -143.475748 0.0000 BFGS: 121 11:36:36 -143.475748 0.0000 Minimization converged after 121 steps. Maximum force component: 8.688992474035747e-09 eV/Angstrom Maximum stress component: 9.869373738538657e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[6.18689096e-01 2.00944238e-01 9.19292892e-01] [3.81310904e-01 2.00944238e-01 5.80707108e-01] [1.18689096e-01 7.00944238e-01 9.19292892e-01] [8.81310904e-01 7.00944238e-01 5.80707108e-01] [3.81310904e-01 7.99055762e-01 8.07071077e-02] [6.18689096e-01 7.99055762e-01 4.19292892e-01] [8.81310904e-01 2.99055762e-01 8.07071077e-02] [1.18689096e-01 2.99055762e-01 4.19292892e-01] [2.18654676e-17 5.76709386e-01 2.50000000e-01] [5.00000000e-01 7.67093858e-02 2.50000000e-01] [1.00000000e+00 4.23290614e-01 7.50000000e-01] [5.00000000e-01 9.23290614e-01 7.50000000e-01] [5.96888557e-01 4.16149790e-01 5.92861562e-01] [4.03111443e-01 4.16149790e-01 9.07138438e-01] [9.68885571e-02 9.16149790e-01 5.92861562e-01] [9.03111443e-01 9.16149790e-01 9.07138438e-01] [4.03111443e-01 5.83850210e-01 4.07138438e-01] [5.96888557e-01 5.83850210e-01 9.28615617e-02] [9.03111443e-01 8.38502099e-02 4.07138438e-01] [9.68885571e-02 8.38502099e-02 9.28615617e-02] [7.17678350e-01 9.03330535e-01 7.03891265e-01] [2.82321650e-01 9.03330535e-01 7.96108735e-01] [2.17678350e-01 4.03330535e-01 7.03891265e-01] [7.82321650e-01 4.03330535e-01 7.96108735e-01] [2.82321650e-01 9.66694647e-02 2.96108735e-01] [7.17678350e-01 9.66694647e-02 2.03891265e-01] [7.82321650e-01 5.96669465e-01 2.96108735e-01] [2.17678350e-01 5.96669465e-01 2.03891265e-01]] cellpar = Cell([[11.43345910341988, -5.982346918640766e-19, 0.06715006303916732], [-3.4289218366950665e-19, 4.530572097839156, -1.2829505085602947e-17], [0.7849218571258306, -1.3110026508059863e-17, 4.853187648046955]]) forces = [[ 1.55722794e-09 -2.04082135e-09 2.95699968e-09] [-1.55722794e-09 -2.04082135e-09 -2.95699968e-09] [ 1.55722794e-09 -2.04082135e-09 2.95699968e-09] [-1.55722794e-09 -2.04082135e-09 -2.95699968e-09] [-1.55722794e-09 2.04082135e-09 -2.95699968e-09] [ 1.55722794e-09 2.04082135e-09 2.95699968e-09] [-1.55722794e-09 2.04082135e-09 -2.95699968e-09] [ 1.55722794e-09 2.04082135e-09 2.95699968e-09] [ 3.25551566e-28 -4.29946378e-09 1.21751218e-26] [ 3.25396125e-28 -4.29946378e-09 1.21750313e-26] [-3.25400963e-28 4.29946378e-09 -1.21750612e-26] [-3.25964676e-28 4.29946378e-09 -1.21750645e-26] [ 8.68899247e-09 -8.92176074e-11 -2.92217097e-09] [-8.68899247e-09 -8.92176074e-11 2.92217097e-09] [ 8.68899247e-09 -8.92176074e-11 -2.92217097e-09] [-8.68899247e-09 -8.92176074e-11 2.92217097e-09] [-8.68899247e-09 8.92176074e-11 2.92217097e-09] [ 8.68899247e-09 8.92176074e-11 -2.92217097e-09] [-8.68899247e-09 8.92176074e-11 2.92217097e-09] [ 8.68899247e-09 8.92176074e-11 -2.92217097e-09] [-6.52154701e-10 -1.62632215e-09 -3.75841500e-10] [ 6.52154701e-10 -1.62632215e-09 3.75841500e-10] [-6.52154701e-10 -1.62632215e-09 -3.75841500e-10] [ 6.52154701e-10 -1.62632215e-09 3.75841500e-10] [ 6.52154701e-10 1.62632215e-09 3.75841500e-10] [-6.52154701e-10 1.62632215e-09 -3.75841500e-10] [ 6.52154701e-10 1.62632215e-09 3.75841500e-10] [-6.52154701e-10 1.62632215e-09 -3.75841500e-10]] stress = [-1.97741617e-10 -4.85450674e-10 9.86937374e-10 -1.90678263e-29 -2.65889201e-10 -9.61778577e-30] energy per atom = -5.124133855484344 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.8839495 0.69947948 0.09509715] [0. 0.41881409 0.25 ] [0.90190599 0.93498172 0.40126022] [0.78815916 0.40265553 0.30559668]] spacegroup = 15 cell = [[12.1357, 0, 0], [0, 4.9744, 0], [1.0825023363998, 0, 5.1526174612219]] ========================================= Step Time Energy fmax BFGS: 0 11:36:40 -136.472824 2.1482 BFGS: 1 11:36:40 -136.684845 2.1355 BFGS: 2 11:36:40 -137.016548 2.1119 BFGS: 3 11:36:40 -137.333344 2.0850 BFGS: 4 11:36:41 -137.636146 2.0551 BFGS: 5 11:36:41 -137.925831 2.0227 BFGS: 6 11:36:41 -138.203263 1.9880 BFGS: 7 11:36:41 -138.469280 1.9515 BFGS: 8 11:36:41 -138.724674 1.9136 BFGS: 9 11:36:41 -138.970162 1.8745 BFGS: 10 11:36:41 -139.206372 1.8345 BFGS: 11 11:36:42 -139.433825 1.7938 BFGS: 12 11:36:42 -139.652943 1.7525 BFGS: 13 11:36:42 -139.864054 1.7107 BFGS: 14 11:36:42 -140.067411 1.6684 BFGS: 15 11:36:42 -140.263215 1.6257 BFGS: 16 11:36:42 -140.451632 1.5824 BFGS: 17 11:36:42 -140.632809 1.5387 BFGS: 18 11:36:42 -140.806884 1.4945 BFGS: 19 11:36:42 -140.973993 1.4496 BFGS: 20 11:36:42 -141.134275 1.4042 BFGS: 21 11:36:42 -141.287872 1.3581 BFGS: 22 11:36:42 -141.434925 1.3114 BFGS: 23 11:36:42 -141.575573 1.2639 BFGS: 24 11:36:42 -141.709953 1.2158 BFGS: 25 11:36:42 -141.838197 1.1669 BFGS: 26 11:36:42 -141.960431 1.1173 BFGS: 27 11:36:42 -142.076774 1.0669 BFGS: 28 11:36:42 -142.187345 1.0158 BFGS: 29 11:36:42 -142.292255 0.9638 BFGS: 30 11:36:42 -142.391617 0.9111 BFGS: 31 11:36:42 -142.485541 0.8575 BFGS: 32 11:36:42 -142.574140 0.8032 BFGS: 33 11:36:42 -142.657529 0.7482 BFGS: 34 11:36:42 -142.735826 0.6924 BFGS: 35 11:36:42 -142.809153 0.6359 BFGS: 36 11:36:42 -142.877631 0.5787 BFGS: 37 11:36:42 -142.941379 0.5208 BFGS: 38 11:36:42 -143.000520 0.4625 BFGS: 39 11:36:42 -143.055183 0.4037 BFGS: 40 11:36:42 -143.105506 0.3445 BFGS: 41 11:36:42 -143.151633 0.2851 BFGS: 42 11:36:43 -143.193719 0.2557 BFGS: 43 11:36:43 -143.231930 0.2432 BFGS: 44 11:36:43 -143.266454 0.2283 BFGS: 45 11:36:43 -143.297521 0.2100 BFGS: 46 11:36:43 -143.325449 0.1879 BFGS: 47 11:36:43 -143.350815 0.2288 BFGS: 48 11:36:43 -143.374984 0.2591 BFGS: 49 11:36:43 -143.391179 0.2403 BFGS: 50 11:36:43 -143.413002 0.1651 BFGS: 51 11:36:43 -143.419412 0.1200 BFGS: 52 11:36:43 -143.421138 0.1063 BFGS: 53 11:36:43 -143.422785 0.1018 BFGS: 54 11:36:43 -143.426448 0.1058 BFGS: 55 11:36:43 -143.431701 0.1085 BFGS: 56 11:36:43 -143.437026 0.1060 BFGS: 57 11:36:43 -143.440455 0.1016 BFGS: 58 11:36:43 -143.443023 0.1087 BFGS: 59 11:36:43 -143.445884 0.1139 BFGS: 60 11:36:43 -143.449571 0.1121 BFGS: 61 11:36:43 -143.453143 0.0983 BFGS: 62 11:36:43 -143.455809 0.0787 BFGS: 63 11:36:43 -143.457978 0.0689 BFGS: 64 11:36:43 -143.460481 0.0712 BFGS: 65 11:36:43 -143.463625 0.0777 BFGS: 66 11:36:43 -143.466857 0.0795 BFGS: 67 11:36:43 -143.469646 0.0686 BFGS: 68 11:36:43 -143.471965 0.0511 BFGS: 69 11:36:43 -143.473518 0.0325 BFGS: 70 11:36:43 -143.474196 0.0312 BFGS: 71 11:36:43 -143.474479 0.0242 BFGS: 72 11:36:43 -143.474669 0.0168 BFGS: 73 11:36:43 -143.474856 0.0182 BFGS: 74 11:36:43 -143.475017 0.0191 BFGS: 75 11:36:43 -143.475127 0.0145 BFGS: 76 11:36:43 -143.475198 0.0161 BFGS: 77 11:36:44 -143.475246 0.0165 BFGS: 78 11:36:44 -143.475274 0.0154 BFGS: 79 11:36:44 -143.475293 0.0140 BFGS: 80 11:36:44 -143.475315 0.0126 BFGS: 81 11:36:44 -143.475346 0.0112 BFGS: 82 11:36:44 -143.475385 0.0103 BFGS: 83 11:36:44 -143.475432 0.0109 BFGS: 84 11:36:44 -143.475494 0.0111 BFGS: 85 11:36:44 -143.475575 0.0097 BFGS: 86 11:36:44 -143.475659 0.0085 BFGS: 87 11:36:44 -143.475709 0.0053 BFGS: 88 11:36:44 -143.475726 0.0041 BFGS: 89 11:36:44 -143.475733 0.0034 BFGS: 90 11:36:44 -143.475737 0.0020 BFGS: 91 11:36:44 -143.475741 0.0017 BFGS: 92 11:36:44 -143.475742 0.0015 BFGS: 93 11:36:44 -143.475743 0.0013 BFGS: 94 11:36:44 -143.475743 0.0012 BFGS: 95 11:36:44 -143.475745 0.0010 BFGS: 96 11:36:44 -143.475746 0.0010 BFGS: 97 11:36:44 -143.475746 0.0011 BFGS: 98 11:36:44 -143.475746 0.0011 BFGS: 99 11:36:44 -143.475747 0.0010 BFGS: 100 11:36:44 -143.475747 0.0008 BFGS: 101 11:36:44 -143.475747 0.0007 BFGS: 102 11:36:44 -143.475747 0.0006 BFGS: 103 11:36:44 -143.475747 0.0006 BFGS: 104 11:36:44 -143.475747 0.0005 BFGS: 105 11:36:44 -143.475747 0.0004 BFGS: 106 11:36:44 -143.475748 0.0003 BFGS: 107 11:36:45 -143.475748 0.0003 BFGS: 108 11:36:45 -143.475748 0.0002 BFGS: 109 11:36:45 -143.475748 0.0000 BFGS: 110 11:36:45 -143.475748 0.0000 BFGS: 111 11:36:45 -143.475748 0.0000 BFGS: 112 11:36:45 -143.475748 0.0000 Minimization converged after 112 steps. Maximum force component: 9.330776224737811e-09 eV/Angstrom Maximum stress component: 7.409115275566735e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.8813109 0.70094424 0.08070711] [0.1186891 0.70094424 0.41929289] [0.3813109 0.20094424 0.08070711] [0.6186891 0.20094424 0.41929289] [0.1186891 0.29905576 0.91929289] [0.8813109 0.29905576 0.58070711] [0.6186891 0.79905576 0.91929289] [0.3813109 0.79905576 0.58070711] [1. 0.42329061 0.25 ] [0.5 0.92329061 0.25 ] [1. 0.57670939 0.75 ] [0.5 0.07670939 0.75 ] [0.90311144 0.91614979 0.40713844] [0.09688856 0.91614979 0.09286156] [0.40311144 0.41614979 0.40713844] [0.59688856 0.41614979 0.09286156] [0.09688856 0.08385021 0.59286156] [0.90311144 0.08385021 0.90713844] [0.59688856 0.58385021 0.59286156] [0.40311144 0.58385021 0.90713844] [0.78232165 0.40333053 0.29610873] [0.21767835 0.40333053 0.20389127] [0.28232165 0.90333053 0.29610873] [0.71767835 0.90333053 0.20389127] [0.21767835 0.59666947 0.70389127] [0.78232165 0.59666947 0.79610873] [0.71767835 0.09666947 0.70389127] [0.28232165 0.09666947 0.79610873]] cellpar = Cell([[11.431109067251631, 1.290876255678316e-19, -0.24133337201526703], [3.800768257335207e-20, 4.53057210291925, 2.634731453727266e-18], [0.9155684807189763, 2.720639320450476e-18, 4.830245022361525]]) forces = [[ 2.65366015e-09 -5.07636299e-09 4.13883388e-09] [-2.65366015e-09 -5.07636299e-09 -4.13883388e-09] [ 2.65366015e-09 -5.07636299e-09 4.13883388e-09] [-2.65366015e-09 -5.07636299e-09 -4.13883388e-09] [-2.65366015e-09 5.07636299e-09 -4.13883388e-09] [ 2.65366015e-09 5.07636299e-09 4.13883388e-09] [-2.65366015e-09 5.07636299e-09 -4.13883388e-09] [ 2.65366015e-09 5.07636299e-09 4.13883388e-09] [-7.17946174e-29 -8.43572888e-09 -4.90669052e-27] [-7.20764160e-29 -8.43572888e-09 -4.90668457e-27] [ 7.17946174e-29 8.43572888e-09 4.90669052e-27] [ 7.20764160e-29 8.43572888e-09 4.90668457e-27] [-2.70333276e-09 -2.24389176e-09 9.43558187e-10] [ 2.70333276e-09 -2.24389176e-09 -9.43558187e-10] [-2.70333276e-09 -2.24389176e-09 9.43558187e-10] [ 2.70333276e-09 -2.24389176e-09 -9.43558187e-10] [ 2.70333276e-09 2.24389176e-09 -9.43558187e-10] [-2.70333276e-09 2.24389176e-09 9.43558187e-10] [ 2.70333276e-09 2.24389176e-09 -9.43558187e-10] [-2.70333276e-09 2.24389176e-09 9.43558187e-10] [-9.33077622e-09 -6.60712555e-10 -5.10339787e-10] [ 9.33077622e-09 -6.60712555e-10 5.10339787e-10] [-9.33077622e-09 -6.60712555e-10 -5.10339787e-10] [ 9.33077622e-09 -6.60712555e-10 5.10339787e-10] [ 9.33077622e-09 6.60712555e-10 5.10339787e-10] [-9.33077622e-09 6.60712555e-10 -5.10339787e-10] [ 9.33077622e-09 6.60712555e-10 5.10339787e-10] [-9.33077622e-09 6.60712555e-10 -5.10339787e-10]] stress = [ 1.36765853e-10 7.40911528e-10 3.47410160e-10 -1.64513775e-25 -2.04091452e-10 -1.83237650e-31] energy per atom = -5.124133855484348 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0