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 16:40:02 -522.334441 2.8543 BFGS: 1 16:40:02 -526.409222 2.8851 BFGS: 2 16:40:02 -531.268780 2.8105 BFGS: 3 16:40:02 -535.827081 2.6095 BFGS: 4 16:40:02 -539.909326 2.2857 BFGS: 5 16:40:03 -543.351602 1.8484 BFGS: 6 16:40:03 -546.016503 1.3115 BFGS: 7 16:40:03 -547.807228 0.7405 BFGS: 8 16:40:03 -548.695905 0.7104 BFGS: 9 16:40:03 -548.944804 0.6952 BFGS: 10 16:40:04 -549.409883 0.6610 BFGS: 11 16:40:05 -549.709360 0.6270 BFGS: 12 16:40:06 -549.816262 0.5998 BFGS: 13 16:40:06 -549.868991 0.5751 BFGS: 14 16:40:07 -549.945317 0.5276 BFGS: 15 16:40:08 -550.008008 0.4827 BFGS: 16 16:40:09 -550.061415 0.4459 BFGS: 17 16:40:09 -550.111483 0.4161 BFGS: 18 16:40:10 -550.162412 0.3906 BFGS: 19 16:40:11 -550.215413 0.3676 BFGS: 20 16:40:11 -550.270324 0.3461 BFGS: 21 16:40:12 -550.326609 0.3256 BFGS: 22 16:40:13 -550.383655 0.3061 BFGS: 23 16:40:13 -550.440844 0.2872 BFGS: 24 16:40:14 -550.497574 0.2688 BFGS: 25 16:40:14 -550.553277 0.2509 BFGS: 26 16:40:15 -550.607429 0.2334 BFGS: 27 16:40:15 -550.659558 0.2162 BFGS: 28 16:40:16 -550.709253 0.1993 BFGS: 29 16:40:17 -550.756158 0.1826 BFGS: 30 16:40:19 -550.799978 0.1661 BFGS: 31 16:40:20 -550.840466 0.1498 BFGS: 32 16:40:21 -550.877421 0.1337 BFGS: 33 16:40:22 -550.910679 0.1177 BFGS: 34 16:40:22 -550.940111 0.1019 BFGS: 35 16:40:23 -550.965611 0.0861 BFGS: 36 16:40:24 -550.987096 0.0705 BFGS: 37 16:40:25 -551.004499 0.0550 BFGS: 38 16:40:26 -551.017764 0.0395 BFGS: 39 16:40:27 -551.026841 0.0242 BFGS: 40 16:40:29 -551.031685 0.0089 BFGS: 41 16:40:30 -551.032536 0.0008 BFGS: 42 16:40:31 -551.032537 0.0006 BFGS: 43 16:40:32 -551.032538 0.0000 BFGS: 44 16:40:33 -551.032538 0.0000 BFGS: 45 16:40:34 -551.032538 0.0000 BFGS: 46 16:40:35 -551.032538 0.0000 BFGS: 47 16:40:37 -551.032538 0.0000 Minimization converged after 47 steps. Maximum force component: 5.279725954721293e-09 eV/Angstrom Maximum stress component: 2.5190086819397746e-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] [2.06236174e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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, -3.3187346288889987e-33, -6.001361973005858e-33], [-6.36213255684861e-32, 14.920527716439919, 3.3464281598307505e-19], [-9.701631534765735e-33, 3.3464281598303644e-19, 14.920527716439919]]) forces = [[-3.52493598e-31 -7.04987195e-31 -4.90425875e-31] [ 6.13032344e-31 -1.83909703e-31 1.03592887e-30] [-7.04987195e-31 -1.37932277e-31 -7.04987195e-31] [ 4.59774258e-31 -1.96170350e-30 9.50200133e-31] [-8.58245281e-31 -9.80851750e-31 -1.74714218e-30] [-7.35638813e-31 5.51729109e-31 1.04215498e-30] [-3.67819406e-31 -9.80851750e-31 -1.77779380e-30] [-7.35638813e-31 9.19548516e-31 5.51729109e-31] [-4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 4.50671384e-09] [-4.50671384e-09 4.50671384e-09 4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 4.50671384e-09] [-4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 4.50671384e-09] [-4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 4.50671384e-09] [-4.50671384e-09 4.50671384e-09 4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 4.50671384e-09] [-4.50671384e-09 4.50671384e-09 -4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 4.50671384e-09] [-4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [-4.50671384e-09 4.50671384e-09 4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [-4.50671384e-09 4.50671384e-09 4.50671384e-09] [-4.50671384e-09 -4.50671384e-09 -4.50671384e-09] [ 4.50671384e-09 4.50671384e-09 4.50671384e-09] [ 5.27972595e-09 5.27972595e-09 1.69972897e-09] [-5.27972595e-09 -5.27972595e-09 1.69972897e-09] [-5.27972595e-09 5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [ 1.69972897e-09 5.27972595e-09 5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 5.27972595e-09] [-1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 1.69972897e-09 5.27972595e-09] [-5.27972595e-09 1.69972897e-09 -5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 -1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 -1.69972897e-09] [-5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 1.69972897e-09] [-5.27972595e-09 5.27972595e-09 1.69972897e-09] [ 5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 1.69972897e-09 5.27972595e-09] [-5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 5.27972595e-09] [ 1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 5.27972595e-09] [-1.69972897e-09 5.27972595e-09 5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 1.69972897e-09] [-5.27972595e-09 5.27972595e-09 1.69972897e-09] [-1.69972897e-09 5.27972595e-09 5.27972595e-09] [ 1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 5.27972595e-09] [-5.27972595e-09 1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 -5.27972595e-09 1.69972897e-09] [-5.27972595e-09 5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [-5.27972595e-09 -1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 5.27972595e-09] [-1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 1.69972897e-09] [-5.27972595e-09 -5.27972595e-09 1.69972897e-09] [-5.27972595e-09 5.27972595e-09 -1.69972897e-09] [ 1.69972897e-09 5.27972595e-09 5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 5.27972595e-09] [-1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 1.69972897e-09 5.27972595e-09] [-5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 -1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 -1.69972897e-09] [-5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 1.69972897e-09] [ 5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 5.27972595e-09] [ 1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 1.69972897e-09] [ 1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 -5.27972595e-09 1.69972897e-09] [-5.27972595e-09 5.27972595e-09 -1.69972897e-09] [-5.27972595e-09 -1.69972897e-09 5.27972595e-09] [-5.27972595e-09 1.69972897e-09 -5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 5.27972595e-09] [-1.69972897e-09 5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 1.69972897e-09] [ 5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [ 1.69972897e-09 5.27972595e-09 5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [-5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [-5.27972595e-09 5.27972595e-09 1.69972897e-09] [-5.27972595e-09 1.69972897e-09 5.27972595e-09] [-5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [-1.69972897e-09 5.27972595e-09 5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [-5.27972595e-09 5.27972595e-09 1.69972897e-09] [-1.69972897e-09 5.27972595e-09 5.27972595e-09] [-5.27972595e-09 1.69972897e-09 5.27972595e-09] [ 5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [ 5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [ 1.69972897e-09 -5.27972595e-09 -5.27972595e-09] [ 5.27972595e-09 5.27972595e-09 1.69972897e-09] [ 1.69972897e-09 5.27972595e-09 5.27972595e-09] [ 5.27972595e-09 1.69972897e-09 5.27972595e-09] [-5.27972595e-09 -5.27972595e-09 -1.69972897e-09] [-5.27972595e-09 -1.69972897e-09 -5.27972595e-09] [-1.69972897e-09 -5.27972595e-09 -5.27972595e-09]] stress = [ 2.51900868e-10 2.51900868e-10 2.51900868e-10 1.73502077e-26 -7.38228536e-35 -2.84119215e-51] energy per atom = -4.051709838871528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0