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: Sim_LAMMPS_MEAM_LiyanageKimHouze_2014_FeC__SM_652425777808_001 ==== 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 14:57:43 -135.860411 2.319614 BFGS: 1 14:57:43 -136.092918 2.304056 BFGS: 2 14:57:43 -136.430308 2.278758 BFGS: 3 14:57:44 -136.753208 2.251474 BFGS: 4 14:57:44 -137.062224 2.222411 BFGS: 5 14:57:44 -137.357894 2.191777 BFGS: 6 14:57:44 -137.640734 2.159781 BFGS: 7 14:57:44 -137.911261 2.126633 BFGS: 8 14:57:44 -138.170017 2.092534 BFGS: 9 14:57:44 -138.417567 2.057675 BFGS: 10 14:57:44 -138.654502 2.022229 BFGS: 11 14:57:44 -138.881428 1.986345 BFGS: 12 14:57:44 -139.098958 1.950147 BFGS: 13 14:57:44 -139.307693 1.913728 BFGS: 14 14:57:44 -139.508214 1.877150 BFGS: 15 14:57:44 -139.701072 1.840449 BFGS: 16 14:57:44 -139.886774 1.803632 BFGS: 17 14:57:44 -140.065780 1.766685 BFGS: 18 14:57:44 -140.238499 1.729570 BFGS: 19 14:57:44 -140.405282 1.692234 BFGS: 20 14:57:44 -140.566428 1.654613 BFGS: 21 14:57:44 -140.722178 1.616632 BFGS: 22 14:57:44 -140.872723 1.578217 BFGS: 23 14:57:44 -141.018202 1.539291 BFGS: 24 14:57:44 -141.158714 1.499774 BFGS: 25 14:57:44 -141.294315 1.459586 BFGS: 26 14:57:44 -141.425027 1.418646 BFGS: 27 14:57:44 -141.550848 1.376879 BFGS: 28 14:57:44 -141.671756 1.334213 BFGS: 29 14:57:44 -141.787720 1.290585 BFGS: 30 14:57:44 -141.898708 1.245947 BFGS: 31 14:57:44 -142.004694 1.200255 BFGS: 32 14:57:44 -142.105667 1.153482 BFGS: 33 14:57:44 -142.201640 1.105615 BFGS: 34 14:57:44 -142.292652 1.056660 BFGS: 35 14:57:44 -142.378773 1.006637 BFGS: 36 14:57:44 -142.460104 0.955582 BFGS: 37 14:57:45 -142.536777 0.903547 BFGS: 38 14:57:45 -142.608956 0.850597 BFGS: 39 14:57:45 -142.676828 0.796810 BFGS: 40 14:57:45 -142.740603 0.742272 BFGS: 41 14:57:45 -142.800506 0.687081 BFGS: 42 14:57:45 -142.856771 0.631340 BFGS: 43 14:57:45 -142.909636 0.575159 BFGS: 44 14:57:45 -142.959335 0.518655 BFGS: 45 14:57:45 -143.006098 0.461956 BFGS: 46 14:57:45 -143.050140 0.405195 BFGS: 47 14:57:45 -143.091658 0.349669 BFGS: 48 14:57:45 -143.130834 0.337755 BFGS: 49 14:57:45 -143.167822 0.322372 BFGS: 50 14:57:45 -143.202751 0.303003 BFGS: 51 14:57:45 -143.235725 0.278968 BFGS: 52 14:57:45 -143.266820 0.263095 BFGS: 53 14:57:45 -143.296099 0.281952 BFGS: 54 14:57:45 -143.323635 0.297372 BFGS: 55 14:57:46 -143.349668 0.307084 BFGS: 56 14:57:46 -143.375003 0.303631 BFGS: 57 14:57:46 -143.392054 0.276902 BFGS: 58 14:57:46 -143.414219 0.210505 BFGS: 59 14:57:46 -143.423458 0.163224 BFGS: 60 14:57:46 -143.426426 0.143876 BFGS: 61 14:57:46 -143.428732 0.143591 BFGS: 62 14:57:46 -143.434196 0.151195 BFGS: 63 14:57:46 -143.442133 0.136903 BFGS: 64 14:57:47 -143.449882 0.105766 BFGS: 65 14:57:47 -143.454828 0.106779 BFGS: 66 14:57:47 -143.457608 0.109305 BFGS: 67 14:57:47 -143.459594 0.108301 BFGS: 68 14:57:47 -143.463156 0.098497 BFGS: 69 14:57:47 -143.466539 0.079111 BFGS: 70 14:57:47 -143.469385 0.059291 BFGS: 71 14:57:47 -143.470923 0.047553 BFGS: 72 14:57:47 -143.471875 0.039194 BFGS: 73 14:57:47 -143.472802 0.039171 BFGS: 74 14:57:47 -143.473729 0.042364 BFGS: 75 14:57:47 -143.474403 0.036720 BFGS: 76 14:57:47 -143.474813 0.023475 BFGS: 77 14:57:48 -143.475053 0.015455 BFGS: 78 14:57:48 -143.475195 0.017785 BFGS: 79 14:57:48 -143.475312 0.015915 BFGS: 80 14:57:48 -143.475426 0.015769 BFGS: 81 14:57:48 -143.475522 0.011363 BFGS: 82 14:57:48 -143.475581 0.009337 BFGS: 83 14:57:48 -143.475612 0.007365 BFGS: 84 14:57:48 -143.475631 0.006818 BFGS: 85 14:57:48 -143.475641 0.006612 BFGS: 86 14:57:48 -143.475646 0.006624 BFGS: 87 14:57:48 -143.475650 0.006641 BFGS: 88 14:57:48 -143.475655 0.006545 BFGS: 89 14:57:48 -143.475665 0.006112 BFGS: 90 14:57:49 -143.475680 0.005099 BFGS: 91 14:57:49 -143.475695 0.004341 BFGS: 92 14:57:49 -143.475704 0.004059 BFGS: 93 14:57:49 -143.475709 0.003360 BFGS: 94 14:57:49 -143.475715 0.002669 BFGS: 95 14:57:49 -143.475721 0.002660 BFGS: 96 14:57:49 -143.475726 0.002910 BFGS: 97 14:57:49 -143.475729 0.002689 BFGS: 98 14:57:49 -143.475733 0.002846 BFGS: 99 14:57:49 -143.475737 0.002698 BFGS: 100 14:57:49 -143.475742 0.002032 BFGS: 101 14:57:49 -143.475744 0.001960 BFGS: 102 14:57:49 -143.475745 0.001656 BFGS: 103 14:57:49 -143.475746 0.001152 BFGS: 104 14:57:49 -143.475747 0.000521 BFGS: 105 14:57:50 -143.475747 0.000354 BFGS: 106 14:57:50 -143.475747 0.000422 BFGS: 107 14:57:50 -143.475747 0.000434 BFGS: 108 14:57:50 -143.475747 0.000433 BFGS: 109 14:57:50 -143.475748 0.000407 BFGS: 110 14:57:50 -143.475748 0.000346 BFGS: 111 14:57:50 -143.475748 0.000320 BFGS: 112 14:57:50 -143.475748 0.000335 BFGS: 113 14:57:50 -143.475748 0.000346 BFGS: 114 14:57:50 -143.475748 0.000377 BFGS: 115 14:57:50 -143.475748 0.000296 BFGS: 116 14:57:50 -143.475748 0.000124 BFGS: 117 14:57:50 -143.475748 0.000040 BFGS: 118 14:57:50 -143.475748 0.000007 BFGS: 119 14:57:51 -143.475748 0.000001 BFGS: 120 14:57:51 -143.475748 0.000000 BFGS: 121 14:57:51 -143.475748 0.000000 Minimization converged after 121 steps. Maximum force component: 8.688983219240354e-09 eV/Angstrom Maximum stress component: 9.86939302949616e-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] [9.70125922e-18 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, 3.398535758528316e-19, 0.06715006303303293], [1.7920967433170926e-19, 4.530572097839174, 4.605785008049033e-18], [0.7849218571284865, 4.740118753345068e-18, 4.853187648046526]]) forces = [[ 1.55722528e-09 -2.04082158e-09 2.95699243e-09] [-1.55722528e-09 -2.04082158e-09 -2.95699243e-09] [ 1.55722528e-09 -2.04082158e-09 2.95699243e-09] [-1.55722528e-09 -2.04082158e-09 -2.95699243e-09] [-1.55722528e-09 2.04082158e-09 -2.95699243e-09] [ 1.55722528e-09 2.04082158e-09 2.95699243e-09] [-1.55722528e-09 2.04082158e-09 -2.95699243e-09] [ 1.55722528e-09 2.04082158e-09 2.95699243e-09] [-1.70067892e-28 -4.29946010e-09 -4.37083628e-27] [-1.70067892e-28 -4.29946010e-09 -4.37083628e-27] [ 1.70631605e-28 4.29946010e-09 4.37083959e-27] [ 1.70067892e-28 4.29946010e-09 4.37083628e-27] [ 8.68898322e-09 -8.92185388e-11 -2.92216036e-09] [-8.68898322e-09 -8.92185388e-11 2.92216036e-09] [ 8.68898322e-09 -8.92185388e-11 -2.92216036e-09] [-8.68898322e-09 -8.92185388e-11 2.92216036e-09] [-8.68898322e-09 8.92185388e-11 2.92216036e-09] [ 8.68898322e-09 8.92185388e-11 -2.92216036e-09] [-8.68898322e-09 8.92185388e-11 2.92216036e-09] [ 8.68898322e-09 8.92185388e-11 -2.92216036e-09] [-6.52149673e-10 -1.62632554e-09 -3.75838866e-10] [ 6.52149673e-10 -1.62632554e-09 3.75838866e-10] [-6.52149673e-10 -1.62632554e-09 -3.75838866e-10] [ 6.52149673e-10 -1.62632554e-09 3.75838866e-10] [ 6.52149673e-10 1.62632554e-09 3.75838866e-10] [-6.52149673e-10 1.62632554e-09 -3.75838866e-10] [ 6.52149673e-10 1.62632554e-09 3.75838866e-10] [-6.52149673e-10 1.62632554e-09 -3.75838866e-10]] stress = [-1.97742933e-10 -4.85451817e-10 9.86939303e-10 1.07801922e-25 -2.65889851e-10 5.02669918e-30] energy per atom = -5.12413385548435 =============================================== ==== 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 14:57:54 -136.472824 2.148186 BFGS: 1 14:57:54 -136.684845 2.135508 BFGS: 2 14:57:54 -137.016548 2.111873 BFGS: 3 14:57:54 -137.333344 2.084960 BFGS: 4 14:57:54 -137.636146 2.055099 BFGS: 5 14:57:54 -137.925831 2.022653 BFGS: 6 14:57:54 -138.203263 1.988004 BFGS: 7 14:57:54 -138.469280 1.951534 BFGS: 8 14:57:54 -138.724674 1.913598 BFGS: 9 14:57:54 -138.970162 1.874505 BFGS: 10 14:57:54 -139.206372 1.834510 BFGS: 11 14:57:54 -139.433825 1.793798 BFGS: 12 14:57:54 -139.652943 1.752498 BFGS: 13 14:57:55 -139.864054 1.710685 BFGS: 14 14:57:55 -140.067411 1.668403 BFGS: 15 14:57:55 -140.263215 1.625659 BFGS: 16 14:57:55 -140.451632 1.582440 BFGS: 17 14:57:55 -140.632809 1.538719 BFGS: 18 14:57:55 -140.806884 1.494461 BFGS: 19 14:57:55 -140.973993 1.449631 BFGS: 20 14:57:55 -141.134275 1.404194 BFGS: 21 14:57:55 -141.287872 1.358119 BFGS: 22 14:57:55 -141.434925 1.311378 BFGS: 23 14:57:55 -141.575573 1.263946 BFGS: 24 14:57:55 -141.709953 1.215803 BFGS: 25 14:57:55 -141.838197 1.166927 BFGS: 26 14:57:55 -141.960431 1.117302 BFGS: 27 14:57:55 -142.076774 1.066914 BFGS: 28 14:57:55 -142.187345 1.015752 BFGS: 29 14:57:55 -142.292255 0.963805 BFGS: 30 14:57:56 -142.391617 0.911071 BFGS: 31 14:57:56 -142.485541 0.857549 BFGS: 32 14:57:56 -142.574140 0.803248 BFGS: 33 14:57:56 -142.657529 0.748182 BFGS: 34 14:57:56 -142.735826 0.692372 BFGS: 35 14:57:56 -142.809153 0.635850 BFGS: 36 14:57:56 -142.877631 0.578658 BFGS: 37 14:57:56 -142.941379 0.520849 BFGS: 38 14:57:56 -143.000520 0.462492 BFGS: 39 14:57:56 -143.055183 0.403670 BFGS: 40 14:57:56 -143.105506 0.344490 BFGS: 41 14:57:56 -143.151633 0.285084 BFGS: 42 14:57:56 -143.193719 0.255688 BFGS: 43 14:57:56 -143.231930 0.243184 BFGS: 44 14:57:56 -143.266454 0.228259 BFGS: 45 14:57:56 -143.297521 0.209969 BFGS: 46 14:57:56 -143.325449 0.187893 BFGS: 47 14:57:56 -143.350815 0.228776 BFGS: 48 14:57:56 -143.374984 0.259074 BFGS: 49 14:57:56 -143.391179 0.240255 BFGS: 50 14:57:56 -143.413002 0.165055 BFGS: 51 14:57:56 -143.419412 0.119987 BFGS: 52 14:57:56 -143.421138 0.106282 BFGS: 53 14:57:56 -143.422785 0.101761 BFGS: 54 14:57:57 -143.426448 0.105848 BFGS: 55 14:57:57 -143.431701 0.108523 BFGS: 56 14:57:57 -143.437026 0.106025 BFGS: 57 14:57:57 -143.440455 0.101641 BFGS: 58 14:57:57 -143.443023 0.108701 BFGS: 59 14:57:57 -143.445884 0.113884 BFGS: 60 14:57:57 -143.449571 0.112139 BFGS: 61 14:57:57 -143.453143 0.098347 BFGS: 62 14:57:57 -143.455809 0.078665 BFGS: 63 14:57:57 -143.457978 0.068914 BFGS: 64 14:57:57 -143.460481 0.071215 BFGS: 65 14:57:57 -143.463625 0.077733 BFGS: 66 14:57:57 -143.466857 0.079493 BFGS: 67 14:57:57 -143.469646 0.068570 BFGS: 68 14:57:57 -143.471965 0.051110 BFGS: 69 14:57:57 -143.473518 0.032539 BFGS: 70 14:57:57 -143.474196 0.031235 BFGS: 71 14:57:57 -143.474479 0.024250 BFGS: 72 14:57:57 -143.474669 0.016829 BFGS: 73 14:57:57 -143.474856 0.018209 BFGS: 74 14:57:57 -143.475017 0.019110 BFGS: 75 14:57:57 -143.475127 0.014503 BFGS: 76 14:57:57 -143.475198 0.016063 BFGS: 77 14:57:57 -143.475246 0.016469 BFGS: 78 14:57:58 -143.475274 0.015427 BFGS: 79 14:57:58 -143.475293 0.014024 BFGS: 80 14:57:58 -143.475315 0.012580 BFGS: 81 14:57:58 -143.475346 0.011226 BFGS: 82 14:57:58 -143.475385 0.010273 BFGS: 83 14:57:58 -143.475432 0.010909 BFGS: 84 14:57:58 -143.475494 0.011085 BFGS: 85 14:57:58 -143.475575 0.009681 BFGS: 86 14:57:58 -143.475659 0.008457 BFGS: 87 14:57:58 -143.475709 0.005312 BFGS: 88 14:57:58 -143.475726 0.004128 BFGS: 89 14:57:58 -143.475733 0.003395 BFGS: 90 14:57:58 -143.475737 0.002034 BFGS: 91 14:57:58 -143.475741 0.001740 BFGS: 92 14:57:58 -143.475742 0.001518 BFGS: 93 14:57:58 -143.475743 0.001347 BFGS: 94 14:57:58 -143.475743 0.001175 BFGS: 95 14:57:58 -143.475745 0.001050 BFGS: 96 14:57:58 -143.475746 0.001046 BFGS: 97 14:57:58 -143.475746 0.001097 BFGS: 98 14:57:58 -143.475746 0.001104 BFGS: 99 14:57:58 -143.475747 0.001028 BFGS: 100 14:57:58 -143.475747 0.000845 BFGS: 101 14:57:58 -143.475747 0.000671 BFGS: 102 14:57:58 -143.475747 0.000604 BFGS: 103 14:57:58 -143.475747 0.000578 BFGS: 104 14:57:58 -143.475747 0.000528 BFGS: 105 14:57:58 -143.475747 0.000433 BFGS: 106 14:57:58 -143.475748 0.000338 BFGS: 107 14:57:58 -143.475748 0.000321 BFGS: 108 14:57:58 -143.475748 0.000154 BFGS: 109 14:57:58 -143.475748 0.000029 BFGS: 110 14:57:58 -143.475748 0.000003 BFGS: 111 14:57:58 -143.475748 0.000000 BFGS: 112 14:57:58 -143.475748 0.000000 Minimization converged after 112 steps. Maximum force component: 9.330793098041013e-09 eV/Angstrom Maximum stress component: 7.409126299552118e-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([[11.431109067251992, 2.4554056581903562e-19, -0.24133337199667962], [1.542585937158111e-19, 4.530572102919281, -3.101483298822459e-18], [0.9155684807111817, -3.096145393581349e-18, 4.830245022362991]]) forces = [[ 2.65366411e-09 -5.07637838e-09 4.13884312e-09] [-2.65366411e-09 -5.07637838e-09 -4.13884312e-09] [ 2.65366411e-09 -5.07637838e-09 4.13884312e-09] [-2.65366411e-09 -5.07637838e-09 -4.13884312e-09] [-2.65366411e-09 5.07637838e-09 -4.13884312e-09] [ 2.65366411e-09 5.07637838e-09 4.13884312e-09] [-2.65366411e-09 5.07637838e-09 -4.13884312e-09] [ 2.65366411e-09 5.07637838e-09 4.13884312e-09] [-2.87223310e-28 -8.43574341e-09 5.77483742e-27] [-2.87223310e-28 -8.43574341e-09 5.77483742e-27] [ 2.87223310e-28 8.43574341e-09 -5.77483742e-27] [ 2.86941511e-28 8.43574341e-09 -5.77483147e-27] [-2.70334506e-09 -2.24390693e-09 9.43558647e-10] [ 2.70334506e-09 -2.24390693e-09 -9.43558647e-10] [-2.70334506e-09 -2.24390693e-09 9.43558647e-10] [ 2.70334506e-09 -2.24390693e-09 -9.43558647e-10] [ 2.70334506e-09 2.24390693e-09 -9.43558647e-10] [-2.70334506e-09 2.24390693e-09 9.43558647e-10] [ 2.70334506e-09 2.24390693e-09 -9.43558647e-10] [-2.70334506e-09 2.24390693e-09 9.43558647e-10] [-9.33079310e-09 -6.60719848e-10 -5.10335874e-10] [ 9.33079310e-09 -6.60719848e-10 5.10335874e-10] [-9.33079310e-09 -6.60719848e-10 -5.10335874e-10] [ 9.33079310e-09 -6.60719848e-10 5.10335874e-10] [ 9.33079310e-09 6.60719848e-10 5.10335874e-10] [-9.33079310e-09 6.60719848e-10 -5.10335874e-10] [ 9.33079310e-09 6.60719848e-10 5.10335874e-10] [-9.33079310e-09 6.60719848e-10 -5.10335874e-10]] stress = [ 1.36764983e-10 7.40912630e-10 3.47410896e-10 6.62523768e-30 -2.04091555e-10 -7.43655826e-31] energy per atom = -5.124133855484347 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0