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 01:32:11 -310.003106 3.125650 BFGS: 1 01:32:12 -314.363709 2.521845 BFGS: 2 01:32:13 -318.762599 1.959063 BFGS: 3 01:32:14 -323.154228 1.845342 BFGS: 4 01:32:16 -327.780130 2.376044 BFGS: 5 01:32:17 -332.411543 2.845559 BFGS: 6 01:32:18 -336.817381 3.097191 BFGS: 7 01:32:19 -340.651292 3.068303 BFGS: 8 01:32:20 -343.436151 2.678986 BFGS: 9 01:32:21 -344.556651 2.120011 BFGS: 10 01:32:22 -345.132387 2.023166 BFGS: 11 01:32:23 -345.905341 2.130872 BFGS: 12 01:32:25 -346.743548 2.175650 BFGS: 13 01:32:26 -347.623658 2.183562 BFGS: 14 01:32:27 -348.527308 2.166260 BFGS: 15 01:32:28 -349.440423 2.130187 BFGS: 16 01:32:29 -350.351505 2.079545 BFGS: 17 01:32:30 -351.250907 2.017396 BFGS: 18 01:32:31 -352.130592 1.946091 BFGS: 19 01:32:32 -352.983957 1.865974 BFGS: 20 01:32:34 -353.804050 1.776905 BFGS: 21 01:32:35 -354.586298 1.685852 BFGS: 22 01:32:36 -355.329475 1.592738 BFGS: 23 01:32:37 -356.032482 1.497590 BFGS: 24 01:32:38 -356.694403 1.400527 BFGS: 25 01:32:39 -357.314571 1.301767 BFGS: 26 01:32:40 -357.892602 1.201605 BFGS: 27 01:32:42 -358.428427 1.108382 BFGS: 28 01:32:43 -358.922293 1.100203 BFGS: 29 01:32:44 -359.374763 1.090871 BFGS: 30 01:32:45 -359.786712 1.080380 BFGS: 31 01:32:46 -360.159316 1.068762 BFGS: 32 01:32:47 -360.494041 1.056072 BFGS: 33 01:32:48 -360.792634 1.042382 BFGS: 34 01:32:49 -361.057115 1.027780 BFGS: 35 01:32:50 -361.289769 1.012370 BFGS: 36 01:32:51 -361.493124 0.996241 BFGS: 37 01:32:53 -361.669929 0.979474 BFGS: 38 01:32:54 -361.823135 0.962137 BFGS: 39 01:32:55 -361.955883 0.944311 BFGS: 40 01:32:56 -362.071449 0.926082 BFGS: 41 01:32:57 -362.173160 0.907536 BFGS: 42 01:32:58 -362.264284 0.888756 BFGS: 43 01:32:59 -362.347888 0.869815 BFGS: 44 01:33:00 -362.426693 0.850778 BFGS: 45 01:33:01 -362.502959 0.831697 BFGS: 46 01:33:03 -362.578438 0.812612 BFGS: 47 01:33:04 -362.654397 0.793547 BFGS: 48 01:33:05 -362.731682 0.774516 BFGS: 49 01:33:06 -362.810811 0.755525 BFGS: 50 01:33:07 -362.892065 0.736576 BFGS: 51 01:33:08 -362.975556 0.717668 BFGS: 52 01:33:09 -363.061282 0.698797 BFGS: 53 01:33:10 -363.149166 0.697076 BFGS: 54 01:33:11 -363.239079 0.711324 BFGS: 55 01:33:12 -363.330859 0.722715 BFGS: 56 01:33:14 -363.424323 0.731417 BFGS: 57 01:33:15 -363.519267 0.737580 BFGS: 58 01:33:16 -363.615478 0.741332 BFGS: 59 01:33:17 -363.712730 0.742791 BFGS: 60 01:33:18 -363.810788 0.742059 BFGS: 61 01:33:19 -363.909409 0.739229 BFGS: 62 01:33:20 -364.008345 0.734387 BFGS: 63 01:33:21 -364.107339 0.727610 BFGS: 64 01:33:22 -364.206130 0.718971 BFGS: 65 01:33:23 -364.304452 0.708535 BFGS: 66 01:33:24 -364.402034 0.696365 BFGS: 67 01:33:25 -364.498605 0.682519 BFGS: 68 01:33:26 -364.593890 0.667049 BFGS: 69 01:33:27 -364.687614 0.650003 BFGS: 70 01:33:28 -364.779500 0.631428 BFGS: 71 01:33:29 -364.869274 0.611362 BFGS: 72 01:33:30 -364.956659 0.589842 BFGS: 73 01:33:31 -365.041381 0.566895 BFGS: 74 01:33:32 -365.123167 0.542552 BFGS: 75 01:33:33 -365.201743 0.516828 BFGS: 76 01:33:34 -365.276834 0.489721 BFGS: 77 01:33:35 -365.348165 0.461237 BFGS: 78 01:33:37 -365.415457 0.431365 BFGS: 79 01:33:38 -365.478426 0.400088 BFGS: 80 01:33:39 -365.536781 0.367378 BFGS: 81 01:33:40 -365.590225 0.333188 BFGS: 82 01:33:41 -365.638445 0.297446 BFGS: 83 01:33:42 -365.681111 0.260049 BFGS: 84 01:33:43 -365.717864 0.220835 BFGS: 85 01:33:44 -365.748302 0.179556 BFGS: 86 01:33:45 -365.771956 0.135788 BFGS: 87 01:33:46 -365.788227 0.088685 BFGS: 88 01:33:47 -365.796197 0.035907 BFGS: 89 01:33:48 -365.796902 0.018364 BFGS: 90 01:33:49 -365.797213 0.012646 BFGS: 91 01:33:50 -365.797740 0.005212 BFGS: 92 01:33:51 -365.797843 0.003560 BFGS: 93 01:33:52 -365.797857 0.001378 BFGS: 94 01:33:53 -365.797858 0.000593 BFGS: 95 01:33:54 -365.797858 0.000145 BFGS: 96 01:33:56 -365.797858 0.000038 BFGS: 97 01:33:57 -365.797858 0.000004 BFGS: 98 01:33:58 -365.797858 0.000000 BFGS: 99 01:33:59 -365.797858 0.000000 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