element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 16:02:19 -522.334441 2.854317 BFGS: 1 16:02:21 -526.409222 2.885110 BFGS: 2 16:02:23 -531.268780 2.810475 BFGS: 3 16:02:26 -535.827081 2.609494 BFGS: 4 16:02:32 -539.909326 2.285683 BFGS: 5 16:02:35 -543.351602 1.848386 BFGS: 6 16:02:37 -546.016503 1.311535 BFGS: 7 16:02:40 -547.807228 0.740533 BFGS: 8 16:02:44 -548.695905 0.710361 BFGS: 9 16:02:45 -548.944804 0.695211 BFGS: 10 16:02:46 -549.409883 0.661037 BFGS: 11 16:02:49 -549.709360 0.627031 BFGS: 12 16:02:51 -549.816262 0.599792 BFGS: 13 16:02:52 -549.868991 0.575116 BFGS: 14 16:02:56 -549.945317 0.527584 BFGS: 15 16:02:58 -550.008008 0.482700 BFGS: 16 16:02:59 -550.061415 0.445915 BFGS: 17 16:03:00 -550.111483 0.416142 BFGS: 18 16:03:02 -550.162412 0.390626 BFGS: 19 16:03:03 -550.215413 0.367560 BFGS: 20 16:03:04 -550.270324 0.346051 BFGS: 21 16:03:05 -550.326609 0.325642 BFGS: 22 16:03:06 -550.383655 0.306069 BFGS: 23 16:03:07 -550.440844 0.287163 BFGS: 24 16:03:08 -550.497574 0.268805 BFGS: 25 16:03:09 -550.553277 0.250902 BFGS: 26 16:03:11 -550.607429 0.233384 BFGS: 27 16:03:12 -550.659558 0.216191 BFGS: 28 16:03:13 -550.709253 0.199276 BFGS: 29 16:03:14 -550.756158 0.182600 BFGS: 30 16:03:15 -550.799978 0.166131 BFGS: 31 16:03:16 -550.840466 0.149843 BFGS: 32 16:03:16 -550.877421 0.133714 BFGS: 33 16:03:17 -550.910679 0.117726 BFGS: 34 16:03:18 -550.940111 0.101866 BFGS: 35 16:03:19 -550.965611 0.086122 BFGS: 36 16:03:19 -550.987096 0.070487 BFGS: 37 16:03:20 -551.004499 0.054953 BFGS: 38 16:03:21 -551.017764 0.039516 BFGS: 39 16:03:21 -551.026841 0.024177 BFGS: 40 16:03:22 -551.031685 0.008944 BFGS: 41 16:03:23 -551.032536 0.000831 BFGS: 42 16:03:24 -551.032537 0.000606 BFGS: 43 16:03:25 -551.032538 0.000041 BFGS: 44 16:03:25 -551.032538 0.000013 BFGS: 45 16:03:26 -551.032538 0.000002 BFGS: 46 16:03:27 -551.032538 0.000001 BFGS: 47 16:03:28 -551.032538 0.000000 Minimization converged after 47 steps. Maximum force component: 5.279704413227717e-09 eV/Angstrom Maximum stress component: 2.519009400331716e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.04090707e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.05432991e-01 9.05432991e-01 9.05432991e-01] [9.45670085e-02 5.94567009e-01 4.05432991e-01] [5.94567009e-01 4.05432991e-01 9.45670085e-02] [4.05432991e-01 9.45670085e-02 5.94567009e-01] [6.55432991e-01 1.55432991e-01 8.44567009e-01] [3.44567009e-01 3.44567009e-01 3.44567009e-01] [1.55432991e-01 8.44567009e-01 6.55432991e-01] [8.44567009e-01 6.55432991e-01 1.55432991e-01] [1.55432991e-01 6.55432991e-01 8.44567009e-01] [6.55432991e-01 8.44567009e-01 1.55432991e-01] [8.44567009e-01 1.55432991e-01 6.55432991e-01] [5.94567009e-01 9.45670085e-02 4.05432991e-01] [9.45670085e-02 4.05432991e-01 5.94567009e-01] [4.05432991e-01 5.94567009e-01 9.45670085e-02] [9.05432991e-01 4.05432991e-01 4.05432991e-01] [9.45670085e-02 9.45670085e-02 9.05432991e-01] [5.94567009e-01 9.05432991e-01 5.94567009e-01] [6.55432991e-01 6.55432991e-01 3.44567009e-01] [3.44567009e-01 8.44567009e-01 8.44567009e-01] [1.55432991e-01 3.44567009e-01 1.55432991e-01] [1.55432991e-01 1.55432991e-01 3.44567009e-01] [6.55432991e-01 3.44567009e-01 6.55432991e-01] [5.94567009e-01 5.94567009e-01 9.05432991e-01] [9.45670085e-02 9.05432991e-01 9.45670085e-02] [4.05432991e-01 9.05432991e-01 4.05432991e-01] [9.05432991e-01 9.45670085e-02 9.45670085e-02] [8.44567009e-01 3.44567009e-01 8.44567009e-01] [3.44567009e-01 6.55432991e-01 6.55432991e-01] [3.44567009e-01 1.55432991e-01 1.55432991e-01] [9.05432991e-01 5.94567009e-01 5.94567009e-01] [4.05432991e-01 4.05432991e-01 9.05432991e-01] [8.44567009e-01 8.44567009e-01 3.44567009e-01] [4.41015671e-01 4.41015671e-01 2.55600787e-01] [5.58984329e-01 5.89843292e-02 7.55600787e-01] [5.89843292e-02 9.41015671e-01 7.44399213e-01] [9.41015671e-01 5.58984329e-01 2.44399213e-01] [2.55600787e-01 4.41015671e-01 4.41015671e-01] [7.55600787e-01 5.58984329e-01 5.89843292e-02] [7.44399213e-01 5.89843292e-02 9.41015671e-01] [2.44399213e-01 9.41015671e-01 5.58984329e-01] [4.41015671e-01 2.55600787e-01 4.41015671e-01] [5.89843292e-02 7.55600787e-01 5.58984329e-01] [9.41015671e-01 7.44399213e-01 5.89843292e-02] [5.58984329e-01 2.44399213e-01 9.41015671e-01] [1.91015671e-01 6.91015671e-01 4.94399213e-01] [8.08984329e-01 8.08984329e-01 9.94399213e-01] [6.91015671e-01 3.08984329e-01 5.60078664e-03] [3.08984329e-01 1.91015671e-01 5.05600787e-01] [1.91015671e-01 5.05600787e-01 3.08984329e-01] [3.08984329e-01 5.60078664e-03 6.91015671e-01] [8.08984329e-01 9.94399213e-01 8.08984329e-01] [6.91015671e-01 4.94399213e-01 1.91015671e-01] [5.60078664e-03 6.91015671e-01 3.08984329e-01] [5.05600787e-01 3.08984329e-01 1.91015671e-01] [4.94399213e-01 1.91015671e-01 6.91015671e-01] [9.94399213e-01 8.08984329e-01 8.08984329e-01] [6.91015671e-01 1.91015671e-01 4.94399213e-01] [1.91015671e-01 3.08984329e-01 5.05600787e-01] [3.08984329e-01 6.91015671e-01 5.60078664e-03] [4.94399213e-01 6.91015671e-01 1.91015671e-01] [5.05600787e-01 1.91015671e-01 3.08984329e-01] [5.60078664e-03 3.08984329e-01 6.91015671e-01] [1.91015671e-01 4.94399213e-01 6.91015671e-01] [3.08984329e-01 5.05600787e-01 1.91015671e-01] [6.91015671e-01 5.60078664e-03 3.08984329e-01] [5.89843292e-02 5.58984329e-01 7.55600787e-01] [5.58984329e-01 9.41015671e-01 2.44399213e-01] [9.41015671e-01 5.89843292e-02 7.44399213e-01] [5.89843292e-02 7.44399213e-01 9.41015671e-01] [9.41015671e-01 2.44399213e-01 5.58984329e-01] [5.58984329e-01 7.55600787e-01 5.89843292e-02] [2.44399213e-01 5.58984329e-01 9.41015671e-01] [7.44399213e-01 9.41015671e-01 5.89843292e-02] [7.55600787e-01 5.89843292e-02 5.58984329e-01] [4.41015671e-01 9.41015671e-01 7.55600787e-01] [5.58984329e-01 5.58984329e-01 2.55600787e-01] [5.89843292e-02 4.41015671e-01 2.44399213e-01] [2.55600787e-01 9.41015671e-01 9.41015671e-01] [7.44399213e-01 5.58984329e-01 4.41015671e-01] [2.44399213e-01 4.41015671e-01 5.89843292e-02] [4.41015671e-01 7.55600787e-01 9.41015671e-01] [5.89843292e-02 2.55600787e-01 5.89843292e-02] [5.58984329e-01 7.44399213e-01 4.41015671e-01] [1.91015671e-01 1.91015671e-01 9.94399213e-01] [8.08984329e-01 3.08984329e-01 4.94399213e-01] [6.91015671e-01 8.08984329e-01 5.05600787e-01] [1.91015671e-01 5.60078664e-03 8.08984329e-01] [8.08984329e-01 4.94399213e-01 3.08984329e-01] [6.91015671e-01 9.94399213e-01 6.91015671e-01] [5.60078664e-03 1.91015671e-01 8.08984329e-01] [5.05600787e-01 8.08984329e-01 6.91015671e-01] [9.94399213e-01 3.08984329e-01 3.08984329e-01] [6.91015671e-01 6.91015671e-01 9.94399213e-01] [1.91015671e-01 8.08984329e-01 5.60078664e-03] [5.05600787e-01 6.91015671e-01 8.08984329e-01] [5.60078664e-03 8.08984329e-01 1.91015671e-01] [1.91015671e-01 9.94399213e-01 1.91015671e-01] [6.91015671e-01 5.05600787e-01 8.08984329e-01] [5.89843292e-02 5.89843292e-02 2.55600787e-01] [5.58984329e-01 4.41015671e-01 7.44399213e-01] [5.89843292e-02 2.44399213e-01 4.41015671e-01] [5.58984329e-01 2.55600787e-01 5.58984329e-01] [2.44399213e-01 5.89843292e-02 4.41015671e-01] [7.44399213e-01 4.41015671e-01 5.58984329e-01] [9.41015671e-01 4.41015671e-01 7.55600787e-01] [4.41015671e-01 5.58984329e-01 7.44399213e-01] [7.55600787e-01 4.41015671e-01 9.41015671e-01] [2.55600787e-01 5.58984329e-01 5.58984329e-01] [9.41015671e-01 2.55600787e-01 9.41015671e-01] [4.41015671e-01 7.44399213e-01 5.58984329e-01] [3.08984329e-01 8.08984329e-01 4.94399213e-01] [8.08984329e-01 1.91015671e-01 5.60078664e-03] [8.08984329e-01 5.60078664e-03 1.91015671e-01] [3.08984329e-01 9.94399213e-01 3.08984329e-01] [9.94399213e-01 1.91015671e-01 1.91015671e-01] [4.94399213e-01 8.08984329e-01 3.08984329e-01] [8.08984329e-01 6.91015671e-01 5.05600787e-01] [9.94399213e-01 6.91015671e-01 6.91015671e-01] [8.08984329e-01 5.05600787e-01 6.91015671e-01] [4.41015671e-01 5.89843292e-02 2.44399213e-01] [4.41015671e-01 2.44399213e-01 5.89843292e-02] [2.55600787e-01 5.89843292e-02 5.89843292e-02] [9.41015671e-01 9.41015671e-01 2.55600787e-01] [7.55600787e-01 9.41015671e-01 4.41015671e-01] [9.41015671e-01 7.55600787e-01 4.41015671e-01] [3.08984329e-01 3.08984329e-01 9.94399213e-01] [3.08984329e-01 4.94399213e-01 8.08984329e-01] [4.94399213e-01 3.08984329e-01 8.08984329e-01]] cellpar = Cell([[14.920527716439919, -1.3565417995954696e-32, 2.120845796175606e-32], [8.173714604903045e-32, 14.920527716439919, 1.1238909756273301e-17], [-5.771994570211282e-33, 1.1238909756273294e-17, 14.920527716439919]]) forces = [[ 2.97320687e-30 5.51729109e-31 -8.58245281e-31] [-1.25671630e-30 1.22606469e-31 5.51729109e-31] [ 1.77779380e-30 2.08430997e-30 -1.90040027e-30] [-1.47127763e-30 6.13032344e-31 1.53258086e-30] [ 9.80851750e-31 3.86210377e-30 -2.16860192e-30] [-1.62453571e-30 -1.83909703e-31 -6.13032344e-31] [ 1.50192924e-30 -2.13795030e-30 -2.07089989e-30] [-1.77779380e-30 -6.59009770e-31 1.22606469e-30] [-4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 4.50671730e-09] [-4.50671730e-09 4.50671730e-09 4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 4.50671730e-09] [-4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 4.50671730e-09] [-4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 4.50671730e-09] [-4.50671730e-09 4.50671730e-09 4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 4.50671730e-09] [-4.50671730e-09 4.50671730e-09 -4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 4.50671730e-09] [-4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [-4.50671730e-09 4.50671730e-09 4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [-4.50671730e-09 4.50671730e-09 4.50671730e-09] [-4.50671730e-09 -4.50671730e-09 -4.50671730e-09] [ 4.50671730e-09 4.50671730e-09 4.50671730e-09] [ 5.27970441e-09 5.27970441e-09 1.69972922e-09] [-5.27970441e-09 -5.27970441e-09 1.69972922e-09] [-5.27970441e-09 5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [ 1.69972922e-09 5.27970441e-09 5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 5.27970441e-09] [-1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 1.69972922e-09 5.27970441e-09] [-5.27970441e-09 1.69972922e-09 -5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 -1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 -1.69972922e-09] [-5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 1.69972922e-09] [-5.27970441e-09 5.27970441e-09 1.69972922e-09] [ 5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 1.69972922e-09 5.27970441e-09] [-5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 5.27970441e-09] [ 1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 5.27970441e-09] [-1.69972922e-09 5.27970441e-09 5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 1.69972922e-09] [-5.27970441e-09 5.27970441e-09 1.69972922e-09] [-1.69972922e-09 5.27970441e-09 5.27970441e-09] [ 1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 5.27970441e-09] [-5.27970441e-09 1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 -5.27970441e-09 1.69972922e-09] [-5.27970441e-09 5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [-5.27970441e-09 -1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 5.27970441e-09] [-1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 1.69972922e-09] [-5.27970441e-09 -5.27970441e-09 1.69972922e-09] [-5.27970441e-09 5.27970441e-09 -1.69972922e-09] [ 1.69972922e-09 5.27970441e-09 5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 5.27970441e-09] [-1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 1.69972922e-09 5.27970441e-09] [-5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 -1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 -1.69972922e-09] [-5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 1.69972922e-09] [ 5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 5.27970441e-09] [ 1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 1.69972922e-09] [ 1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 -5.27970441e-09 1.69972922e-09] [-5.27970441e-09 5.27970441e-09 -1.69972922e-09] [-5.27970441e-09 -1.69972922e-09 5.27970441e-09] [-5.27970441e-09 1.69972922e-09 -5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 5.27970441e-09] [-1.69972922e-09 5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 1.69972922e-09] [ 5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [ 1.69972922e-09 5.27970441e-09 5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [-5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [-5.27970441e-09 5.27970441e-09 1.69972922e-09] [-5.27970441e-09 1.69972922e-09 5.27970441e-09] [-5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [-1.69972922e-09 5.27970441e-09 5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [-5.27970441e-09 5.27970441e-09 1.69972922e-09] [-1.69972922e-09 5.27970441e-09 5.27970441e-09] [-5.27970441e-09 1.69972922e-09 5.27970441e-09] [ 5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [ 5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [ 1.69972922e-09 -5.27970441e-09 -5.27970441e-09] [ 5.27970441e-09 5.27970441e-09 1.69972922e-09] [ 1.69972922e-09 5.27970441e-09 5.27970441e-09] [ 5.27970441e-09 1.69972922e-09 5.27970441e-09] [-5.27970441e-09 -5.27970441e-09 -1.69972922e-09] [-5.27970441e-09 -1.69972922e-09 -5.27970441e-09] [-1.69972922e-09 -5.27970441e-09 -5.27970441e-09]] stress = [2.51900940e-10 2.51900940e-10 2.51900940e-10 2.98884828e-26 1.47645707e-34 2.00979789e-50] energy per atom = -4.051709838871525 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0