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: Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000 ==== 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 18:14:55 -571.520234 1.9335 BFGS: 1 18:14:55 -573.504051 1.5331 BFGS: 2 18:14:56 -575.820328 1.1126 BFGS: 3 18:14:57 -577.366674 0.9484 BFGS: 4 18:14:58 -578.635246 0.7677 BFGS: 5 18:14:59 -579.685488 0.5861 BFGS: 6 18:14:59 -580.511307 0.6070 BFGS: 7 18:15:00 -581.127118 0.5008 BFGS: 8 18:15:00 -581.507225 0.3132 BFGS: 9 18:15:01 -581.796015 0.2738 BFGS: 10 18:15:02 -581.827255 0.2677 BFGS: 11 18:15:02 -581.854215 0.2671 BFGS: 12 18:15:03 -581.877902 0.2720 BFGS: 13 18:15:04 -581.889798 0.2774 BFGS: 14 18:15:05 -581.898687 0.2798 BFGS: 15 18:15:06 -581.916003 0.2792 BFGS: 16 18:15:07 -581.942476 0.2731 BFGS: 17 18:15:08 -581.970662 0.2647 BFGS: 18 18:15:09 -582.000534 0.2550 BFGS: 19 18:15:10 -582.031511 0.2444 BFGS: 20 18:15:11 -582.063031 0.2333 BFGS: 21 18:15:11 -582.094590 0.2217 BFGS: 22 18:15:12 -582.125738 0.2097 BFGS: 23 18:15:13 -582.156089 0.1975 BFGS: 24 18:15:15 -582.185317 0.1850 BFGS: 25 18:15:15 -582.213158 0.1724 BFGS: 26 18:15:16 -582.239404 0.1596 BFGS: 27 18:15:16 -582.263893 0.1466 BFGS: 28 18:15:17 -582.286501 0.1336 BFGS: 29 18:15:18 -582.307135 0.1204 BFGS: 30 18:15:19 -582.325721 0.1072 BFGS: 31 18:15:20 -582.342204 0.0938 BFGS: 32 18:15:21 -582.356541 0.0804 BFGS: 33 18:15:22 -582.368696 0.0669 BFGS: 34 18:15:24 -582.378641 0.0533 BFGS: 35 18:15:25 -582.386350 0.0397 BFGS: 36 18:15:26 -582.391801 0.0259 BFGS: 37 18:15:27 -582.394972 0.0121 BFGS: 38 18:15:27 -582.395858 0.0002 BFGS: 39 18:15:28 -582.395858 0.0001 BFGS: 40 18:15:29 -582.395858 0.0000 BFGS: 41 18:15:30 -582.395858 0.0000 BFGS: 42 18:15:31 -582.395858 0.0000 BFGS: 43 18:15:31 -582.395858 0.0000 BFGS: 44 18:15:32 -582.395858 0.0000 Minimization converged after 44 steps. Maximum force component: 8.091400859608098e-10 eV/Angstrom Maximum stress component: 1.0024824978236259e-11 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 = [[3.85519887e-33 1.36128561e-32 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 6.12340561e-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] [9.02900074e-01 9.02900074e-01 9.02900074e-01] [9.70999257e-02 5.97099926e-01 4.02900074e-01] [5.97099926e-01 4.02900074e-01 9.70999257e-02] [4.02900074e-01 9.70999257e-02 5.97099926e-01] [6.52900074e-01 1.52900074e-01 8.47099926e-01] [3.47099926e-01 3.47099926e-01 3.47099926e-01] [1.52900074e-01 8.47099926e-01 6.52900074e-01] [8.47099926e-01 6.52900074e-01 1.52900074e-01] [1.52900074e-01 6.52900074e-01 8.47099926e-01] [6.52900074e-01 8.47099926e-01 1.52900074e-01] [8.47099926e-01 1.52900074e-01 6.52900074e-01] [5.97099926e-01 9.70999257e-02 4.02900074e-01] [9.70999257e-02 4.02900074e-01 5.97099926e-01] [4.02900074e-01 5.97099926e-01 9.70999257e-02] [9.02900074e-01 4.02900074e-01 4.02900074e-01] [9.70999257e-02 9.70999257e-02 9.02900074e-01] [5.97099926e-01 9.02900074e-01 5.97099926e-01] [6.52900074e-01 6.52900074e-01 3.47099926e-01] [3.47099926e-01 8.47099926e-01 8.47099926e-01] [1.52900074e-01 3.47099926e-01 1.52900074e-01] [1.52900074e-01 1.52900074e-01 3.47099926e-01] [6.52900074e-01 3.47099926e-01 6.52900074e-01] [5.97099926e-01 5.97099926e-01 9.02900074e-01] [9.70999257e-02 9.02900074e-01 9.70999257e-02] [4.02900074e-01 9.02900074e-01 4.02900074e-01] [9.02900074e-01 9.70999257e-02 9.70999257e-02] [8.47099926e-01 3.47099926e-01 8.47099926e-01] [3.47099926e-01 6.52900074e-01 6.52900074e-01] [3.47099926e-01 1.52900074e-01 1.52900074e-01] [9.02900074e-01 5.97099926e-01 5.97099926e-01] [4.02900074e-01 4.02900074e-01 9.02900074e-01] [8.47099926e-01 8.47099926e-01 3.47099926e-01] [4.41443091e-01 4.41443091e-01 2.55001126e-01] [5.58556909e-01 5.85569085e-02 7.55001126e-01] [5.85569085e-02 9.41443091e-01 7.44998874e-01] [9.41443091e-01 5.58556909e-01 2.44998874e-01] [2.55001126e-01 4.41443091e-01 4.41443091e-01] [7.55001126e-01 5.58556909e-01 5.85569085e-02] [7.44998874e-01 5.85569085e-02 9.41443091e-01] [2.44998874e-01 9.41443091e-01 5.58556909e-01] [4.41443091e-01 2.55001126e-01 4.41443091e-01] [5.85569085e-02 7.55001126e-01 5.58556909e-01] [9.41443091e-01 7.44998874e-01 5.85569085e-02] [5.58556909e-01 2.44998874e-01 9.41443091e-01] [1.91443091e-01 6.91443091e-01 4.94998874e-01] [8.08556909e-01 8.08556909e-01 9.94998874e-01] [6.91443091e-01 3.08556909e-01 5.00112604e-03] [3.08556909e-01 1.91443091e-01 5.05001126e-01] [1.91443091e-01 5.05001126e-01 3.08556909e-01] [3.08556909e-01 5.00112604e-03 6.91443091e-01] [8.08556909e-01 9.94998874e-01 8.08556909e-01] [6.91443091e-01 4.94998874e-01 1.91443091e-01] [5.00112604e-03 6.91443091e-01 3.08556909e-01] [5.05001126e-01 3.08556909e-01 1.91443091e-01] [4.94998874e-01 1.91443091e-01 6.91443091e-01] [9.94998874e-01 8.08556909e-01 8.08556909e-01] [6.91443091e-01 1.91443091e-01 4.94998874e-01] [1.91443091e-01 3.08556909e-01 5.05001126e-01] [3.08556909e-01 6.91443091e-01 5.00112604e-03] [4.94998874e-01 6.91443091e-01 1.91443091e-01] [5.05001126e-01 1.91443091e-01 3.08556909e-01] [5.00112604e-03 3.08556909e-01 6.91443091e-01] [1.91443091e-01 4.94998874e-01 6.91443091e-01] [3.08556909e-01 5.05001126e-01 1.91443091e-01] [6.91443091e-01 5.00112604e-03 3.08556909e-01] [5.85569085e-02 5.58556909e-01 7.55001126e-01] [5.58556909e-01 9.41443091e-01 2.44998874e-01] [9.41443091e-01 5.85569085e-02 7.44998874e-01] [5.85569085e-02 7.44998874e-01 9.41443091e-01] [9.41443091e-01 2.44998874e-01 5.58556909e-01] [5.58556909e-01 7.55001126e-01 5.85569085e-02] [2.44998874e-01 5.58556909e-01 9.41443091e-01] [7.44998874e-01 9.41443091e-01 5.85569085e-02] [7.55001126e-01 5.85569085e-02 5.58556909e-01] [4.41443091e-01 9.41443091e-01 7.55001126e-01] [5.58556909e-01 5.58556909e-01 2.55001126e-01] [5.85569085e-02 4.41443091e-01 2.44998874e-01] [2.55001126e-01 9.41443091e-01 9.41443091e-01] [7.44998874e-01 5.58556909e-01 4.41443091e-01] [2.44998874e-01 4.41443091e-01 5.85569085e-02] [4.41443091e-01 7.55001126e-01 9.41443091e-01] [5.85569085e-02 2.55001126e-01 5.85569085e-02] [5.58556909e-01 7.44998874e-01 4.41443091e-01] [1.91443091e-01 1.91443091e-01 9.94998874e-01] [8.08556909e-01 3.08556909e-01 4.94998874e-01] [6.91443091e-01 8.08556909e-01 5.05001126e-01] [1.91443091e-01 5.00112604e-03 8.08556909e-01] [8.08556909e-01 4.94998874e-01 3.08556909e-01] [6.91443091e-01 9.94998874e-01 6.91443091e-01] [5.00112604e-03 1.91443091e-01 8.08556909e-01] [5.05001126e-01 8.08556909e-01 6.91443091e-01] [9.94998874e-01 3.08556909e-01 3.08556909e-01] [6.91443091e-01 6.91443091e-01 9.94998874e-01] [1.91443091e-01 8.08556909e-01 5.00112604e-03] [5.05001126e-01 6.91443091e-01 8.08556909e-01] [5.00112604e-03 8.08556909e-01 1.91443091e-01] [1.91443091e-01 9.94998874e-01 1.91443091e-01] [6.91443091e-01 5.05001126e-01 8.08556909e-01] [5.85569085e-02 5.85569085e-02 2.55001126e-01] [5.58556909e-01 4.41443091e-01 7.44998874e-01] [5.85569085e-02 2.44998874e-01 4.41443091e-01] [5.58556909e-01 2.55001126e-01 5.58556909e-01] [2.44998874e-01 5.85569085e-02 4.41443091e-01] [7.44998874e-01 4.41443091e-01 5.58556909e-01] [9.41443091e-01 4.41443091e-01 7.55001126e-01] [4.41443091e-01 5.58556909e-01 7.44998874e-01] [7.55001126e-01 4.41443091e-01 9.41443091e-01] [2.55001126e-01 5.58556909e-01 5.58556909e-01] [9.41443091e-01 2.55001126e-01 9.41443091e-01] [4.41443091e-01 7.44998874e-01 5.58556909e-01] [3.08556909e-01 8.08556909e-01 4.94998874e-01] [8.08556909e-01 1.91443091e-01 5.00112604e-03] [8.08556909e-01 5.00112604e-03 1.91443091e-01] [3.08556909e-01 9.94998874e-01 3.08556909e-01] [9.94998874e-01 1.91443091e-01 1.91443091e-01] [4.94998874e-01 8.08556909e-01 3.08556909e-01] [8.08556909e-01 6.91443091e-01 5.05001126e-01] [9.94998874e-01 6.91443091e-01 6.91443091e-01] [8.08556909e-01 5.05001126e-01 6.91443091e-01] [4.41443091e-01 5.85569085e-02 2.44998874e-01] [4.41443091e-01 2.44998874e-01 5.85569085e-02] [2.55001126e-01 5.85569085e-02 5.85569085e-02] [9.41443091e-01 9.41443091e-01 2.55001126e-01] [7.55001126e-01 9.41443091e-01 4.41443091e-01] [9.41443091e-01 7.55001126e-01 4.41443091e-01] [3.08556909e-01 3.08556909e-01 9.94998874e-01] [3.08556909e-01 4.94998874e-01 8.08556909e-01] [4.94998874e-01 3.08556909e-01 8.08556909e-01]] cellpar = Cell([[14.593700821812407, -1.8097928293453204e-32, 7.179268255940362e-32], [8.91866396941162e-33, 14.593700821812407, -1.1347320674379356e-17], [1.7828075791163626e-31, -1.1347320674379439e-17, 14.593700821812407]]) forces = [[-3.74752605e-32 1.91123829e-31 1.19920834e-31] [-4.49703127e-31 1.58895105e-30 -6.29584377e-31] [ 5.09663543e-31 -8.99406253e-32 5.99604169e-32] [-3.89742710e-31 1.19920834e-31 3.84121421e-31] [-8.39445836e-31 5.69623960e-31 7.49505211e-31] [-5.24653648e-32 1.10926771e-30 -8.39445836e-31] [ 2.92307032e-31 4.27217970e-31 -1.04930730e-31] [ 1.79881251e-31 -3.29782293e-31 -1.19920834e-31] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 3.97015141e-10 3.97015141e-10] [ 3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 3.97015141e-10 3.97015141e-10 3.97015141e-10] [-3.97015141e-10 -3.97015141e-10 -3.97015141e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-2.79376535e-10 8.09140086e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 8.09140086e-10 2.79376535e-10] [-8.09140086e-10 2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [-8.09140086e-10 8.09140086e-10 -2.79376535e-10] [ 2.79376535e-10 8.09140086e-10 8.09140086e-10] [-8.09140086e-10 -2.79376535e-10 8.09140086e-10] [ 8.09140086e-10 -8.09140086e-10 2.79376535e-10] [ 8.09140086e-10 2.79376535e-10 -8.09140086e-10] [-2.79376535e-10 -8.09140086e-10 -8.09140086e-10] [ 8.09140086e-10 8.09140086e-10 -2.79376535e-10] [-2.79376535e-10 8.09140086e-10 8.09140086e-10] [ 8.09140086e-10 -2.79376535e-10 8.09140086e-10] [-8.09140086e-10 -8.09140086e-10 2.79376535e-10] [-8.09140086e-10 2.79376535e-10 -8.09140086e-10] [ 2.79376535e-10 -8.09140086e-10 -8.09140086e-10]] stress = [-1.00248250e-11 -1.00248250e-11 -1.00248250e-11 2.22337725e-27 1.54332828e-34 -1.76496867e-50] energy per atom = -4.282322487918456 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0