element(s): ['C', 'Mn'] AFLOW prototype label: AB6_cF112_227_c_def Parameter names: ['a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9127', '0.70637448', '0.9380054'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'Mn', 'Mn', 'Mn'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.625 0.625 0.625 ] [0.83137448 0.83137448 0.83137448] [0.1869946 0. 0. ]] spacegroup = 227 cell = [[11.9127, 0, 0], [0, 11.9127, 0], [0, 0, 11.9127]] ========================================= Step Time Energy fmax BFGS: 0 09:28:55 -310.003106 3.1257 BFGS: 1 09:28:55 -314.363709 2.5218 BFGS: 2 09:28:55 -318.762599 1.9591 BFGS: 3 09:28:55 -323.154228 1.8453 BFGS: 4 09:28:55 -327.780130 2.3760 BFGS: 5 09:28:55 -332.411543 2.8456 BFGS: 6 09:28:55 -336.817381 3.0972 BFGS: 7 09:28:55 -340.651292 3.0683 BFGS: 8 09:28:55 -343.436151 2.6790 BFGS: 9 09:28:56 -344.556651 2.1200 BFGS: 10 09:28:56 -345.132387 2.0232 BFGS: 11 09:28:56 -345.905341 2.1309 BFGS: 12 09:28:56 -346.743548 2.1756 BFGS: 13 09:28:56 -347.623658 2.1836 BFGS: 14 09:28:56 -348.527308 2.1663 BFGS: 15 09:28:56 -349.440423 2.1302 BFGS: 16 09:28:56 -350.351505 2.0795 BFGS: 17 09:28:56 -351.250907 2.0174 BFGS: 18 09:28:56 -352.130592 1.9461 BFGS: 19 09:28:56 -352.983957 1.8660 BFGS: 20 09:28:56 -353.804050 1.7769 BFGS: 21 09:28:57 -354.586298 1.6859 BFGS: 22 09:28:57 -355.329475 1.5927 BFGS: 23 09:28:57 -356.032482 1.4976 BFGS: 24 09:28:57 -356.694403 1.4005 BFGS: 25 09:28:57 -357.314571 1.3018 BFGS: 26 09:28:57 -357.892602 1.2016 BFGS: 27 09:28:57 -358.428427 1.1084 BFGS: 28 09:28:57 -358.922293 1.1002 BFGS: 29 09:28:57 -359.374763 1.0909 BFGS: 30 09:28:57 -359.786712 1.0804 BFGS: 31 09:28:57 -360.159316 1.0688 BFGS: 32 09:28:57 -360.494041 1.0561 BFGS: 33 09:28:58 -360.792634 1.0424 BFGS: 34 09:28:58 -361.057115 1.0278 BFGS: 35 09:28:58 -361.289769 1.0124 BFGS: 36 09:28:58 -361.493124 0.9962 BFGS: 37 09:28:58 -361.669929 0.9795 BFGS: 38 09:28:58 -361.823135 0.9621 BFGS: 39 09:28:58 -361.955883 0.9443 BFGS: 40 09:28:58 -362.071449 0.9261 BFGS: 41 09:28:58 -362.173160 0.9075 BFGS: 42 09:28:58 -362.264284 0.8888 BFGS: 43 09:28:58 -362.347888 0.8698 BFGS: 44 09:28:59 -362.426693 0.8508 BFGS: 45 09:28:59 -362.502959 0.8317 BFGS: 46 09:28:59 -362.578438 0.8126 BFGS: 47 09:28:59 -362.654397 0.7935 BFGS: 48 09:28:59 -362.731682 0.7745 BFGS: 49 09:28:59 -362.810811 0.7555 BFGS: 50 09:28:59 -362.892065 0.7366 BFGS: 51 09:28:59 -362.975556 0.7177 BFGS: 52 09:28:59 -363.061282 0.6988 BFGS: 53 09:28:59 -363.149166 0.6971 BFGS: 54 09:28:59 -363.239079 0.7113 BFGS: 55 09:28:59 -363.330859 0.7227 BFGS: 56 09:29:00 -363.424323 0.7314 BFGS: 57 09:29:00 -363.519267 0.7376 BFGS: 58 09:29:00 -363.615478 0.7413 BFGS: 59 09:29:00 -363.712730 0.7428 BFGS: 60 09:29:00 -363.810788 0.7421 BFGS: 61 09:29:00 -363.909409 0.7392 BFGS: 62 09:29:00 -364.008345 0.7344 BFGS: 63 09:29:00 -364.107339 0.7276 BFGS: 64 09:29:00 -364.206130 0.7190 BFGS: 65 09:29:00 -364.304452 0.7085 BFGS: 66 09:29:00 -364.402034 0.6964 BFGS: 67 09:29:00 -364.498605 0.6825 BFGS: 68 09:29:01 -364.593890 0.6670 BFGS: 69 09:29:01 -364.687614 0.6500 BFGS: 70 09:29:01 -364.779500 0.6314 BFGS: 71 09:29:01 -364.869274 0.6114 BFGS: 72 09:29:01 -364.956659 0.5898 BFGS: 73 09:29:01 -365.041381 0.5669 BFGS: 74 09:29:01 -365.123167 0.5426 BFGS: 75 09:29:01 -365.201743 0.5168 BFGS: 76 09:29:01 -365.276834 0.4897 BFGS: 77 09:29:01 -365.348165 0.4612 BFGS: 78 09:29:01 -365.415457 0.4314 BFGS: 79 09:29:01 -365.478426 0.4001 BFGS: 80 09:29:02 -365.536781 0.3674 BFGS: 81 09:29:02 -365.590225 0.3332 BFGS: 82 09:29:02 -365.638445 0.2974 BFGS: 83 09:29:02 -365.681111 0.2600 BFGS: 84 09:29:02 -365.717864 0.2208 BFGS: 85 09:29:02 -365.748302 0.1796 BFGS: 86 09:29:02 -365.771956 0.1358 BFGS: 87 09:29:02 -365.788227 0.0887 BFGS: 88 09:29:02 -365.796197 0.0359 BFGS: 89 09:29:02 -365.796902 0.0184 BFGS: 90 09:29:02 -365.797213 0.0126 BFGS: 91 09:29:02 -365.797740 0.0052 BFGS: 92 09:29:03 -365.797843 0.0036 BFGS: 93 09:29:03 -365.797857 0.0014 BFGS: 94 09:29:03 -365.797858 0.0006 BFGS: 95 09:29:03 -365.797858 0.0001 BFGS: 96 09:29:03 -365.797858 0.0000 BFGS: 97 09:29:03 -365.797858 0.0000 BFGS: 98 09:29:03 -365.797858 0.0000 BFGS: 99 09:29:03 -365.797858 0.0000 Minimization converged after 99 steps. Maximum force component: 9.574506793133499e-09 eV/Angstrom Maximum stress component: 2.7312999135724997e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', 'Mn', '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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 6.25000000e-01 6.25000000e-01] [3.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 8.75000000e-01] [8.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 1.25000000e-01 1.25000000e-01] [3.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 8.75000000e-01] [8.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 1.25000000e-01] [6.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 1.25000000e-01 6.25000000e-01] [8.41388579e-01 8.41388579e-01 8.41388579e-01] [1.58611421e-01 6.58611421e-01 3.41388579e-01] [6.58611421e-01 3.41388579e-01 1.58611421e-01] [3.41388579e-01 1.58611421e-01 6.58611421e-01] [5.91388579e-01 9.13885788e-02 9.08611421e-01] [4.08611421e-01 4.08611421e-01 4.08611421e-01] [9.13885788e-02 9.08611421e-01 5.91388579e-01] [9.08611421e-01 5.91388579e-01 9.13885788e-02] [9.13885788e-02 5.91388579e-01 9.08611421e-01] [5.91388579e-01 9.08611421e-01 9.13885788e-02] [9.08611421e-01 9.13885788e-02 5.91388579e-01] [6.58611421e-01 1.58611421e-01 3.41388579e-01] [1.58611421e-01 3.41388579e-01 6.58611421e-01] [3.41388579e-01 6.58611421e-01 1.58611421e-01] [8.41388579e-01 3.41388579e-01 3.41388579e-01] [1.58611421e-01 1.58611421e-01 8.41388579e-01] [6.58611421e-01 8.41388579e-01 6.58611421e-01] [5.91388579e-01 5.91388579e-01 4.08611421e-01] [4.08611421e-01 9.08611421e-01 9.08611421e-01] [9.13885788e-02 4.08611421e-01 9.13885788e-02] [9.13885788e-02 9.13885788e-02 4.08611421e-01] [5.91388579e-01 4.08611421e-01 5.91388579e-01] [6.58611421e-01 6.58611421e-01 8.41388579e-01] [1.58611421e-01 8.41388579e-01 1.58611421e-01] [3.41388579e-01 8.41388579e-01 3.41388579e-01] [8.41388579e-01 1.58611421e-01 1.58611421e-01] [9.08611421e-01 4.08611421e-01 9.08611421e-01] [4.08611421e-01 5.91388579e-01 5.91388579e-01] [4.08611421e-01 9.13885788e-02 9.13885788e-02] [8.41388579e-01 6.58611421e-01 6.58611421e-01] [3.41388579e-01 3.41388579e-01 8.41388579e-01] [9.08611421e-01 9.08611421e-01 4.08611421e-01] [1.65623953e-01 1.28412672e-34 6.63968148e-33] [8.34376047e-01 5.00000000e-01 5.00000000e-01] [3.34376047e-01 5.00000000e-01 8.18665085e-33] [6.65623953e-01 2.68965942e-34 5.00000000e-01] [7.05793272e-34 1.65623953e-01 4.19418765e-33] [5.00000000e-01 8.34376047e-01 5.00000000e-01] [0.00000000e+00 3.34376047e-01 5.00000000e-01] [5.00000000e-01 6.65623953e-01 1.91302026e-32] [0.00000000e+00 8.03535751e-33 1.65623953e-01] [5.00000000e-01 5.00000000e-01 8.34376047e-01] [5.00000000e-01 0.00000000e+00 3.34376047e-01] [5.00694716e-33 5.00000000e-01 6.65623953e-01] [7.50000000e-01 4.15623953e-01 7.50000000e-01] [2.50000000e-01 8.43760469e-02 2.50000000e-01] [2.50000000e-01 5.84376047e-01 7.50000000e-01] [7.50000000e-01 9.15623953e-01 2.50000000e-01] [9.15623953e-01 2.50000000e-01 7.50000000e-01] [5.84376047e-01 7.50000000e-01 2.50000000e-01] [8.43760469e-02 2.50000000e-01 2.50000000e-01] [4.15623953e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 5.84376047e-01] [2.50000000e-01 7.50000000e-01 9.15623953e-01] [7.50000000e-01 7.50000000e-01 4.15623953e-01] [2.50000000e-01 2.50000000e-01 8.43760469e-02] [9.15623953e-01 7.50000000e-01 2.50000000e-01] [5.84376047e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 9.15623953e-01 7.50000000e-01] [7.50000000e-01 5.84376047e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 9.15623953e-01] [2.50000000e-01 7.50000000e-01 5.84376047e-01] [1.29035472e-32 6.65623953e-01 5.00000000e-01] [5.00000000e-01 3.34376047e-01 2.31983125e-32] [3.34376047e-01 1.33810556e-32 5.00000000e-01] [6.65623953e-01 5.00000000e-01 4.65647286e-33] [5.00000000e-01 7.22845968e-33 6.65623953e-01] [1.21972824e-32 5.00000000e-01 3.34376047e-01] [1.65623953e-01 5.00000000e-01 5.00000000e-01] [8.34376047e-01 1.49793585e-32 2.36974200e-33] [0.00000000e+00 8.34376047e-01 0.00000000e+00] [5.00000000e-01 1.65623953e-01 5.00000000e-01] [8.43760469e-02 7.50000000e-01 7.50000000e-01] [4.15623953e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 8.43760469e-02] [2.50000000e-01 2.50000000e-01 4.15623953e-01] [2.50000000e-01 4.15623953e-01 2.50000000e-01] [7.50000000e-01 8.43760469e-02 7.50000000e-01] [5.00000000e-01 5.00000000e-01 1.65623953e-01] [0.00000000e+00 0.00000000e+00 8.34376047e-01]] cellpar = Cell([[11.456795952381029, 2.792665243488849e-33, -1.485641504936697e-32], [1.1445777394481858e-32, 11.456795952381029, 2.9036534846507965e-18], [1.5824146364838172e-32, 2.9036534846507526e-18, 11.456795952381029]]) forces = [[ 5.86417042e-64 8.47295477e-31 -1.88287884e-31] [ 3.76575768e-31 -1.12972730e-30 -5.64863652e-31] [-7.82313257e-64 -2.31241057e-30 1.10619132e-30] [ 3.76575768e-31 7.53151535e-31 -5.64863652e-31] [ 4.23647739e-31 -1.83580687e-30 1.88287884e-30] [-1.12972730e-30 4.70719710e-31 -1.60044701e-30] [ 1.12972730e-30 1.88287884e-30 1.88287884e-31] [ 3.76575768e-31 1.88287884e-31 -9.41439419e-31] [ 7.53151535e-31 -1.88287884e-30 1.88287884e-30] [-2.82431826e-31 9.41439419e-31 1.50630307e-30] [ 5.64863652e-31 -1.12972730e-30 -7.53151535e-31] [ 1.31801519e-30 1.31801519e-30 -9.41439419e-31] [ 1.88287884e-31 -2.38601950e-49 -9.41439419e-31] [-6.15313863e-63 1.12972730e-30 -5.27206075e-30] [-2.82431826e-30 1.12972730e-30 3.20089403e-30] [-1.12972730e-30 1.31801519e-30 -1.50630307e-30] [ 1.29447920e-31 -8.23759492e-32 -2.35359855e-32] [-7.06079565e-32 -2.41243851e-31 -2.11823869e-31] [ 2.35359855e-31 4.94255695e-31 4.58951717e-31] [ 1.76519891e-31 5.88399637e-32 5.88399637e-32] [ 9.41439419e-32 1.88287884e-31 -1.64751898e-31] [-5.29559673e-32 -2.76547829e-31 -1.17679927e-32] [ 2.64779837e-31 2.08881871e-31 4.28060736e-31] [ 7.06079565e-32 1.72111284e-65 -9.15597268e-65] [ 4.70719710e-32 2.35359855e-31 -1.17679927e-31] [ 1.02969936e-31 6.84750078e-31 3.00083815e-31] [-5.88399637e-33 -2.20649864e-31 -2.67721835e-31] [-2.05939873e-31 -2.88315822e-31 1.76519891e-32] [ 8.23759492e-32 -9.41439419e-32 -3.53039782e-32] [-3.05967811e-31 -4.00111753e-31 1.64751898e-31] [ 1.41215913e-31 4.70719710e-32 3.05967811e-31] [ 2.86844823e-32 -2.57424841e-32 2.94199819e-32] [-4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 4.03372270e-09] [-4.03372270e-09 4.03372270e-09 4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 4.03372270e-09] [-4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 4.03372270e-09] [-4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 4.03372270e-09] [-4.03372270e-09 4.03372270e-09 4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 4.03372270e-09] [-4.03372270e-09 4.03372270e-09 -4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 4.03372270e-09] [-4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [-4.03372270e-09 4.03372270e-09 4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [-4.03372270e-09 4.03372270e-09 4.03372270e-09] [-4.03372270e-09 -4.03372270e-09 -4.03372270e-09] [ 4.03372270e-09 4.03372270e-09 4.03372270e-09] [ 9.57450679e-09 2.05939873e-31 6.11935623e-31] [-9.57450679e-09 8.00223506e-31 9.41439419e-31] [-9.57450679e-09 8.47295477e-31 -4.70719710e-31] [ 9.57450679e-09 -4.94255695e-31 -1.41215913e-31] [ 1.88287884e-31 9.57450679e-09 2.42615185e-27] [ 1.64751898e-31 -9.57450679e-09 -2.42625776e-27] [-1.12972730e-30 -9.57450679e-09 -2.42650489e-27] [-8.47295477e-31 9.57450679e-09 2.42697561e-27] [ 2.07116672e-30 2.42608124e-27 9.57450679e-09] [-1.32243253e-41 -2.42650489e-27 -9.57450679e-09] [ 1.97702278e-30 -2.42659904e-27 -9.57450679e-09] [ 1.11795931e-30 2.42546931e-27 9.57450679e-09] [ 1.31801519e-30 9.57450679e-09 2.42546931e-27] [-3.76575768e-31 -9.57450679e-09 -2.42838777e-27] [ 1.36508716e-30 -9.57450679e-09 -2.42452787e-27] [ 2.35359855e-31 9.57450679e-09 2.42537516e-27] [ 9.57450679e-09 -9.64975405e-31 5.64863652e-31] [-9.57450679e-09 3.76575768e-31 -7.29615550e-31] [-9.57450679e-09 4.47183724e-31 -4.70719710e-31] [ 9.57450679e-09 -1.92995081e-30 -1.12972730e-30] [ 1.60044701e-30 -2.42598710e-27 -9.57450679e-09] [-1.03558336e-30 2.42801120e-27 9.57450679e-09] [-9.64975405e-31 2.42716390e-27 9.57450679e-09] [ 5.56037657e-31 -2.42575174e-27 -9.57450679e-09] [ 9.57450679e-09 -4.70719710e-31 4.70719710e-31] [-9.57450679e-09 4.47183724e-31 -3.29503797e-31] [-5.17791681e-31 9.57450679e-09 2.42697561e-27] [ 2.25945461e-30 -9.57450679e-09 -2.42681086e-27] [-8.11991499e-31 2.42561052e-27 9.57450679e-09] [-2.82431826e-31 -2.42485737e-27 -9.57450679e-09] [-7.53151535e-31 9.57450679e-09 2.42636368e-27] [ 7.53151535e-31 -9.57450679e-09 -2.42532809e-27] [-9.57450679e-09 -7.53151535e-31 4.70719710e-32] [ 9.57450679e-09 -7.53151535e-31 -4.70719710e-32] [-9.41439419e-32 2.42619892e-27 9.57450679e-09] [-1.88287884e-31 -2.42711683e-27 -9.57450679e-09] [ 9.57450679e-09 1.22387125e-30 -4.41299728e-31] [-9.57450679e-09 1.60044701e-30 -5.06023688e-31] [-6.59007594e-31 -9.57450679e-09 -2.42683440e-27] [ 1.22387125e-30 9.57450679e-09 2.42706976e-27] [-9.57450679e-09 -6.59007594e-31 9.41439419e-31] [ 9.57450679e-09 -7.53151535e-31 1.20033526e-30] [ 1.29447920e-31 -2.42466909e-27 -9.57450679e-09] [ 2.35359855e-31 2.42575174e-27 9.57450679e-09] [-9.41439419e-32 9.57450679e-09 2.42737572e-27] [ 8.47295477e-31 -9.57450679e-09 -2.42565760e-27] [ 4.70719710e-32 2.42622246e-27 9.57450679e-09] [ 1.08265533e-30 -2.42659904e-27 -9.57450679e-09]] stress = [-2.73129991e-10 -2.73129991e-10 -2.73129991e-10 2.76867208e-27 -3.13020549e-35 1.15929089e-52] energy per atom = -3.266052302352474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0