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 17:52:36 -310.003106 3.125650 BFGS: 1 17:52:37 -314.363709 2.521845 BFGS: 2 17:52:37 -318.762599 1.959063 BFGS: 3 17:52:38 -323.154228 1.845342 BFGS: 4 17:52:40 -327.780130 2.376044 BFGS: 5 17:52:42 -332.411543 2.845559 BFGS: 6 17:52:42 -336.817381 3.097191 BFGS: 7 17:52:43 -340.651292 3.068303 BFGS: 8 17:52:44 -343.436151 2.678986 BFGS: 9 17:52:44 -344.556651 2.120011 BFGS: 10 17:52:45 -345.132387 2.023166 BFGS: 11 17:52:45 -345.905341 2.130872 BFGS: 12 17:52:45 -346.743548 2.175650 BFGS: 13 17:52:46 -347.623658 2.183562 BFGS: 14 17:52:47 -348.527308 2.166260 BFGS: 15 17:52:47 -349.440423 2.130187 BFGS: 16 17:52:48 -350.351505 2.079545 BFGS: 17 17:52:48 -351.250907 2.017396 BFGS: 18 17:52:49 -352.130592 1.946091 BFGS: 19 17:52:49 -352.983957 1.865974 BFGS: 20 17:52:50 -353.804050 1.776905 BFGS: 21 17:52:50 -354.586298 1.685852 BFGS: 22 17:52:51 -355.329475 1.592738 BFGS: 23 17:52:52 -356.032482 1.497590 BFGS: 24 17:52:52 -356.694403 1.400527 BFGS: 25 17:52:53 -357.314571 1.301767 BFGS: 26 17:52:54 -357.892602 1.201605 BFGS: 27 17:52:54 -358.428427 1.108382 BFGS: 28 17:52:55 -358.922293 1.100203 BFGS: 29 17:52:56 -359.374763 1.090871 BFGS: 30 17:52:57 -359.786712 1.080380 BFGS: 31 17:52:57 -360.159316 1.068762 BFGS: 32 17:52:58 -360.494041 1.056072 BFGS: 33 17:52:59 -360.792634 1.042382 BFGS: 34 17:52:59 -361.057115 1.027780 BFGS: 35 17:53:00 -361.289769 1.012370 BFGS: 36 17:53:01 -361.493124 0.996241 BFGS: 37 17:53:01 -361.669929 0.979474 BFGS: 38 17:53:02 -361.823135 0.962137 BFGS: 39 17:53:03 -361.955883 0.944311 BFGS: 40 17:53:03 -362.071449 0.926082 BFGS: 41 17:53:04 -362.173160 0.907536 BFGS: 42 17:53:04 -362.264284 0.888756 BFGS: 43 17:53:05 -362.347888 0.869815 BFGS: 44 17:53:05 -362.426693 0.850778 BFGS: 45 17:53:06 -362.502959 0.831697 BFGS: 46 17:53:07 -362.578438 0.812612 BFGS: 47 17:53:08 -362.654397 0.793547 BFGS: 48 17:53:08 -362.731682 0.774516 BFGS: 49 17:53:09 -362.810811 0.755525 BFGS: 50 17:53:09 -362.892065 0.736576 BFGS: 51 17:53:10 -362.975556 0.717668 BFGS: 52 17:53:11 -363.061282 0.698797 BFGS: 53 17:53:11 -363.149166 0.697076 BFGS: 54 17:53:12 -363.239079 0.711324 BFGS: 55 17:53:13 -363.330859 0.722715 BFGS: 56 17:53:14 -363.424323 0.731417 BFGS: 57 17:53:15 -363.519267 0.737580 BFGS: 58 17:53:15 -363.615478 0.741332 BFGS: 59 17:53:16 -363.712730 0.742791 BFGS: 60 17:53:17 -363.810788 0.742059 BFGS: 61 17:53:18 -363.909409 0.739229 BFGS: 62 17:53:18 -364.008345 0.734387 BFGS: 63 17:53:19 -364.107339 0.727610 BFGS: 64 17:53:20 -364.206130 0.718971 BFGS: 65 17:53:21 -364.304452 0.708535 BFGS: 66 17:53:21 -364.402034 0.696365 BFGS: 67 17:53:21 -364.498605 0.682519 BFGS: 68 17:53:22 -364.593890 0.667049 BFGS: 69 17:53:22 -364.687614 0.650003 BFGS: 70 17:53:23 -364.779500 0.631428 BFGS: 71 17:53:24 -364.869274 0.611362 BFGS: 72 17:53:25 -364.956659 0.589842 BFGS: 73 17:53:25 -365.041381 0.566895 BFGS: 74 17:53:26 -365.123167 0.542552 BFGS: 75 17:53:26 -365.201743 0.516828 BFGS: 76 17:53:27 -365.276834 0.489721 BFGS: 77 17:53:28 -365.348165 0.461237 BFGS: 78 17:53:28 -365.415457 0.431365 BFGS: 79 17:53:29 -365.478426 0.400088 BFGS: 80 17:53:30 -365.536781 0.367378 BFGS: 81 17:53:30 -365.590225 0.333188 BFGS: 82 17:53:31 -365.638445 0.297446 BFGS: 83 17:53:32 -365.681111 0.260049 BFGS: 84 17:53:32 -365.717864 0.220835 BFGS: 85 17:53:33 -365.748302 0.179556 BFGS: 86 17:53:33 -365.771956 0.135788 BFGS: 87 17:53:34 -365.788227 0.088685 BFGS: 88 17:53:35 -365.796197 0.035907 BFGS: 89 17:53:35 -365.796902 0.018364 BFGS: 90 17:53:36 -365.797213 0.012646 BFGS: 91 17:53:36 -365.797740 0.005212 BFGS: 92 17:53:37 -365.797843 0.003560 BFGS: 93 17:53:37 -365.797857 0.001378 BFGS: 94 17:53:38 -365.797858 0.000593 BFGS: 95 17:53:39 -365.797858 0.000145 BFGS: 96 17:53:39 -365.797858 0.000038 BFGS: 97 17:53:40 -365.797858 0.000004 BFGS: 98 17:53:41 -365.797858 0.000000 BFGS: 99 17:53:42 -365.797858 0.000000 Minimization converged after 99 steps. Maximum force component: 9.574547500104323e-09 eV/Angstrom Maximum stress component: 2.731303749425676e-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 0.00000000e+00 0.00000000e+00] [8.34376047e-01 5.00000000e-01 5.00000000e-01] [3.34376047e-01 5.00000000e-01 1.81552011e-32] [6.65623953e-01 7.73277082e-34 5.00000000e-01] [0.00000000e+00 1.65623953e-01 4.65647286e-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 3.36207427e-33] [3.85139465e-34 2.39547792e-33 1.65623953e-01] [5.00000000e-01 5.00000000e-01 8.34376047e-01] [5.00000000e-01 0.00000000e+00 3.34376047e-01] [0.00000000e+00 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] [1.60406607e-33 6.65623953e-01 5.00000000e-01] [5.00000000e-01 3.34376047e-01 1.60370943e-32] [3.34376047e-01 0.00000000e+00 5.00000000e-01] [6.65623953e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.88362997e-33 6.65623953e-01] [0.00000000e+00 5.00000000e-01 3.34376047e-01] [1.65623953e-01 5.00000000e-01 5.00000000e-01] [8.34376047e-01 0.00000000e+00 0.00000000e+00] [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] [2.88846098e-33 0.00000000e+00 8.34376047e-01]] cellpar = Cell([[11.456795952381029, -9.893726009011911e-33, 6.196273689491976e-33], [1.1705744305354225e-33, 11.456795952381029, 4.3913369212167845e-18], [-4.1966537400118875e-33, 4.391336921216828e-18, 11.456795952381029]]) forces = [[-2.09470271e-30 -4.14233345e-30 -3.01260614e-30] [ 4.51890921e-30 -5.46034863e-30 -2.08293472e-30] [ 1.74166293e-30 3.15382205e-30 1.34155117e-29] [ 3.20089403e-30 7.76687521e-31 -8.47295477e-30] [-6.96665170e-30 1.88287884e-30 -7.53151535e-30] [-1.69459095e-30 -2.96553417e-30 -1.72283414e-29] [ 1.50630307e-30 3.01260614e-30 -4.14233345e-30] [-2.44774249e-30 -4.51890921e-30 -2.07116672e-30] [-6.21350017e-30 -8.11991499e-31 -6.21350017e-30] [ 5.69570849e-30 -8.47295477e-31 2.25945461e-30] [ 1.31801519e-30 -6.02521228e-30 -2.25945461e-30] [ 3.29503797e-30 5.64863652e-31 -5.29559673e-30] [-1.50630307e-30 -3.01260614e-30 -2.71840632e-30] [-2.63603037e-30 2.63603037e-30 3.57746979e-30] [ 2.68310235e-30 -1.69459095e-30 6.77836382e-30] [-3.38918191e-30 -3.38918191e-30 -3.38918191e-30] [-9.41439419e-32 -2.47127848e-31 -5.17791681e-31] [ 2.35359855e-31 -1.17679927e-32 4.70719710e-32] [-2.35359855e-31 -7.53151535e-31 1.92995081e-30] [-1.17679927e-32 4.70719710e-32 3.64807775e-31] [ 2.35359855e-32 -7.53151535e-31 -5.64863652e-31] [-3.88343760e-31 -1.88287884e-31 1.23563924e-31] [ 3.75104769e-32 2.35359855e-32 -1.88287884e-31] [ 4.70719710e-32 -2.35359855e-32 -3.29503797e-31] [-1.76519891e-31 -7.53151535e-31 -5.17791681e-31] [ 5.17791681e-31 -2.05939873e-31 7.11963561e-31] [-4.70719710e-32 -7.39177044e-32 7.33660798e-32] [-6.47239601e-31 -4.32473733e-31 -1.83580687e-30] [-7.06079565e-32 -3.41271790e-31 -5.64863652e-31] [ 5.64863652e-31 2.35359855e-31 2.28299059e-30] [ 1.41215913e-31 -4.47183724e-31 -1.50630307e-30] [ 1.10324932e-32 -4.70719710e-32 -5.25146676e-31] [-4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 4.03372385e-09] [-4.03372385e-09 4.03372385e-09 4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 4.03372385e-09] [-4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 4.03372385e-09] [-4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 4.03372385e-09] [-4.03372385e-09 4.03372385e-09 4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 4.03372385e-09] [-4.03372385e-09 4.03372385e-09 -4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 4.03372385e-09] [-4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [-4.03372385e-09 4.03372385e-09 4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [-4.03372385e-09 4.03372385e-09 4.03372385e-09] [-4.03372385e-09 -4.03372385e-09 -4.03372385e-09] [ 4.03372385e-09 4.03372385e-09 4.03372385e-09] [ 9.57454750e-09 -1.69459095e-30 -1.88287884e-30] [-9.57454750e-09 7.53151536e-31 -1.88287884e-30] [-9.57454750e-09 -3.76575768e-31 1.88287884e-30] [ 9.57454750e-09 7.53151535e-31 7.53151535e-31] [ 1.12972730e-30 9.57454750e-09 3.67289240e-27] [-2.82431826e-30 -9.57454750e-09 -3.66743205e-27] [-9.41439419e-31 -9.57454750e-09 -3.66517259e-27] [ 7.53151535e-31 9.57454750e-09 3.66197170e-27] [ 2.63603037e-30 3.67157438e-27 9.57454750e-09] [ 3.76575768e-31 -3.66724376e-27 -9.57454750e-09] [ 7.53151535e-31 -3.67157438e-27 -9.57454750e-09] [ 4.14233345e-30 3.66875006e-27 9.57454750e-09] [ 2.63603037e-30 9.57454750e-09 3.67614036e-27] [ 1.88287884e-30 -9.57454750e-09 -3.66611403e-27] [ 3.95404556e-30 -9.57454750e-09 -3.66950322e-27] [-4.14233345e-30 9.57454750e-09 3.66733791e-27] [ 9.57454750e-09 -2.73017432e-30 -2.92875919e-30] [-9.57454750e-09 2.30652658e-30 -1.88287884e-31] [-9.57454750e-09 1.74166293e-30 3.76575768e-31] [ 9.57454750e-09 -2.73017432e-30 3.05967811e-30] [-6.91957973e-30 -3.67166853e-27 -9.57454750e-09] [-4.61305315e-30 3.66507845e-27 9.57454750e-09] [-5.08377286e-30 3.66589633e-27 9.57454750e-09] [-4.14233345e-30 -3.67082123e-27 -9.57454750e-09] [ 9.57454750e-09 4.95432494e-30 -3.85990162e-30] [-9.57454750e-09 -9.41439419e-32 3.48332585e-30] [ 5.24852476e-30 9.57454750e-09 3.67047996e-27] [ 2.07116672e-30 -9.57454750e-09 -3.66940907e-27] [ 8.47295477e-31 3.67176267e-27 9.57454750e-09] [-2.23591862e-30 -3.67278649e-27 -9.57454750e-09] [-2.25945461e-30 9.57454750e-09 3.66536088e-27] [-2.25945461e-30 -9.57454750e-09 -3.66856178e-27] [-9.57454750e-09 -5.64863652e-31 1.88287884e-30] [ 9.57454750e-09 -1.88287884e-31 5.17828162e-42] [ 2.25945461e-30 3.66987979e-27 9.57454750e-09] [ 1.31801519e-30 -3.67006808e-27 -9.57454750e-09] [ 9.57454750e-09 3.57746979e-30 2.25945461e-30] [-9.57454750e-09 -7.53151535e-31 -2.82431826e-30] [ 2.63603037e-30 -9.57454750e-09 -3.67496356e-27] [ 4.61305315e-30 9.57454750e-09 3.67571672e-27] [-9.57454750e-09 -2.07116672e-30 -9.93218587e-30] [ 9.57454750e-09 2.73017432e-30 7.34322747e-30] [-1.22387125e-30 -3.67063294e-27 -9.57454750e-09] [ 1.67105497e-30 3.66959736e-27 9.57454750e-09] [-2.44774249e-30 9.57454750e-09 3.67129195e-27] [-2.91846220e-30 -9.57454750e-09 -3.67242756e-27] [ 5.08377286e-30 3.67044466e-27 9.57454750e-09] [ 2.63603037e-30 -3.66837349e-27 -9.57454750e-09]] stress = [-2.73130375e-10 -2.73130375e-10 -2.73130375e-10 1.52316212e-27 -3.75624658e-34 -4.80633091e-51] energy per atom = -3.2660523023524735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0