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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 16:04:37 -523.804709 1.616778 BFGS: 1 16:04:38 -525.127761 1.598099 BFGS: 2 16:04:39 -527.816522 1.559524 BFGS: 3 16:04:39 -530.348402 1.523678 BFGS: 4 16:04:40 -532.768551 1.489744 BFGS: 5 16:04:41 -535.104280 1.456654 BFGS: 6 16:04:41 -537.371284 1.423086 BFGS: 7 16:04:42 -539.577073 1.387488 BFGS: 8 16:04:43 -541.722950 1.348140 BFGS: 9 16:04:45 -543.805221 1.303219 BFGS: 10 16:04:46 -545.816002 1.250892 BFGS: 11 16:04:47 -547.743858 1.189405 BFGS: 12 16:04:49 -549.574371 1.117179 BFGS: 13 16:04:50 -551.290704 1.032899 BFGS: 14 16:04:51 -552.874153 0.935590 BFGS: 15 16:04:53 -554.304708 0.824672 BFGS: 16 16:04:55 -555.561581 0.700008 BFGS: 17 16:04:56 -556.623716 0.561927 BFGS: 18 16:04:57 -557.470237 0.411276 BFGS: 19 16:05:00 -558.080842 0.253834 BFGS: 20 16:05:01 -558.436121 0.177876 BFGS: 21 16:05:02 -558.529184 0.138118 BFGS: 22 16:05:03 -558.545971 0.136566 BFGS: 23 16:05:04 -558.563004 0.125178 BFGS: 24 16:05:06 -558.564043 0.123413 BFGS: 25 16:05:07 -558.569430 0.115792 BFGS: 26 16:05:12 -558.574322 0.111166 BFGS: 27 16:05:13 -558.581060 0.107421 BFGS: 28 16:05:14 -558.587905 0.105288 BFGS: 29 16:05:17 -558.597890 0.101486 BFGS: 30 16:05:18 -558.608825 0.095619 BFGS: 31 16:05:19 -558.620578 0.088017 BFGS: 32 16:05:21 -558.632688 0.079101 BFGS: 33 16:05:21 -558.644639 0.069155 BFGS: 34 16:05:22 -558.655904 0.058372 BFGS: 35 16:05:24 -558.665962 0.046894 BFGS: 36 16:05:27 -558.674332 0.034815 BFGS: 37 16:05:28 -558.680578 0.022185 BFGS: 38 16:05:29 -558.684279 0.009011 BFGS: 39 16:05:32 -558.685098 0.001662 BFGS: 40 16:05:34 -558.685110 0.000928 BFGS: 41 16:05:36 -558.685116 0.000004 BFGS: 42 16:05:37 -558.685116 0.000001 BFGS: 43 16:05:39 -558.685116 0.000000 BFGS: 44 16:05:41 -558.685116 0.000000 Minimization converged after 44 steps. Maximum force component: 4.5958533649108295e-09 eV/Angstrom Maximum stress component: 2.469142713143008e-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 1.07973505e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.52088459e-33] [5.00000000e-01 3.09421347e-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] [8.49615477e-01 8.49615477e-01 8.49615477e-01] [1.50384523e-01 6.50384523e-01 3.49615477e-01] [6.50384523e-01 3.49615477e-01 1.50384523e-01] [3.49615477e-01 1.50384523e-01 6.50384523e-01] [5.99615477e-01 9.96154770e-02 9.00384523e-01] [4.00384523e-01 4.00384523e-01 4.00384523e-01] [9.96154770e-02 9.00384523e-01 5.99615477e-01] [9.00384523e-01 5.99615477e-01 9.96154770e-02] [9.96154770e-02 5.99615477e-01 9.00384523e-01] [5.99615477e-01 9.00384523e-01 9.96154770e-02] [9.00384523e-01 9.96154770e-02 5.99615477e-01] [6.50384523e-01 1.50384523e-01 3.49615477e-01] [1.50384523e-01 3.49615477e-01 6.50384523e-01] [3.49615477e-01 6.50384523e-01 1.50384523e-01] [8.49615477e-01 3.49615477e-01 3.49615477e-01] [1.50384523e-01 1.50384523e-01 8.49615477e-01] [6.50384523e-01 8.49615477e-01 6.50384523e-01] [5.99615477e-01 5.99615477e-01 4.00384523e-01] [4.00384523e-01 9.00384523e-01 9.00384523e-01] [9.96154770e-02 4.00384523e-01 9.96154770e-02] [9.96154770e-02 9.96154770e-02 4.00384523e-01] [5.99615477e-01 4.00384523e-01 5.99615477e-01] [6.50384523e-01 6.50384523e-01 8.49615477e-01] [1.50384523e-01 8.49615477e-01 1.50384523e-01] [3.49615477e-01 8.49615477e-01 3.49615477e-01] [8.49615477e-01 1.50384523e-01 1.50384523e-01] [9.00384523e-01 4.00384523e-01 9.00384523e-01] [4.00384523e-01 5.99615477e-01 5.99615477e-01] [4.00384523e-01 9.96154770e-02 9.96154770e-02] [8.49615477e-01 6.50384523e-01 6.50384523e-01] [3.49615477e-01 3.49615477e-01 8.49615477e-01] [9.00384523e-01 9.00384523e-01 4.00384523e-01] [4.42868512e-01 4.42868512e-01 2.53866795e-01] [5.57131488e-01 5.71314878e-02 7.53866795e-01] [5.71314878e-02 9.42868512e-01 7.46133205e-01] [9.42868512e-01 5.57131488e-01 2.46133205e-01] [2.53866795e-01 4.42868512e-01 4.42868512e-01] [7.53866795e-01 5.57131488e-01 5.71314878e-02] [7.46133205e-01 5.71314878e-02 9.42868512e-01] [2.46133205e-01 9.42868512e-01 5.57131488e-01] [4.42868512e-01 2.53866795e-01 4.42868512e-01] [5.71314878e-02 7.53866795e-01 5.57131488e-01] [9.42868512e-01 7.46133205e-01 5.71314878e-02] [5.57131488e-01 2.46133205e-01 9.42868512e-01] [1.92868512e-01 6.92868512e-01 4.96133205e-01] [8.07131488e-01 8.07131488e-01 9.96133205e-01] [6.92868512e-01 3.07131488e-01 3.86679457e-03] [3.07131488e-01 1.92868512e-01 5.03866795e-01] [1.92868512e-01 5.03866795e-01 3.07131488e-01] [3.07131488e-01 3.86679457e-03 6.92868512e-01] [8.07131488e-01 9.96133205e-01 8.07131488e-01] [6.92868512e-01 4.96133205e-01 1.92868512e-01] [3.86679457e-03 6.92868512e-01 3.07131488e-01] [5.03866795e-01 3.07131488e-01 1.92868512e-01] [4.96133205e-01 1.92868512e-01 6.92868512e-01] [9.96133205e-01 8.07131488e-01 8.07131488e-01] [6.92868512e-01 1.92868512e-01 4.96133205e-01] [1.92868512e-01 3.07131488e-01 5.03866795e-01] [3.07131488e-01 6.92868512e-01 3.86679457e-03] [4.96133205e-01 6.92868512e-01 1.92868512e-01] [5.03866795e-01 1.92868512e-01 3.07131488e-01] [3.86679457e-03 3.07131488e-01 6.92868512e-01] [1.92868512e-01 4.96133205e-01 6.92868512e-01] [3.07131488e-01 5.03866795e-01 1.92868512e-01] [6.92868512e-01 3.86679457e-03 3.07131488e-01] [5.71314878e-02 5.57131488e-01 7.53866795e-01] [5.57131488e-01 9.42868512e-01 2.46133205e-01] [9.42868512e-01 5.71314878e-02 7.46133205e-01] [5.71314878e-02 7.46133205e-01 9.42868512e-01] [9.42868512e-01 2.46133205e-01 5.57131488e-01] [5.57131488e-01 7.53866795e-01 5.71314878e-02] [2.46133205e-01 5.57131488e-01 9.42868512e-01] [7.46133205e-01 9.42868512e-01 5.71314878e-02] [7.53866795e-01 5.71314878e-02 5.57131488e-01] [4.42868512e-01 9.42868512e-01 7.53866795e-01] [5.57131488e-01 5.57131488e-01 2.53866795e-01] [5.71314878e-02 4.42868512e-01 2.46133205e-01] [2.53866795e-01 9.42868512e-01 9.42868512e-01] [7.46133205e-01 5.57131488e-01 4.42868512e-01] [2.46133205e-01 4.42868512e-01 5.71314878e-02] [4.42868512e-01 7.53866795e-01 9.42868512e-01] [5.71314878e-02 2.53866795e-01 5.71314878e-02] [5.57131488e-01 7.46133205e-01 4.42868512e-01] [1.92868512e-01 1.92868512e-01 9.96133205e-01] [8.07131488e-01 3.07131488e-01 4.96133205e-01] [6.92868512e-01 8.07131488e-01 5.03866795e-01] [1.92868512e-01 3.86679457e-03 8.07131488e-01] [8.07131488e-01 4.96133205e-01 3.07131488e-01] [6.92868512e-01 9.96133205e-01 6.92868512e-01] [3.86679457e-03 1.92868512e-01 8.07131488e-01] [5.03866795e-01 8.07131488e-01 6.92868512e-01] [9.96133205e-01 3.07131488e-01 3.07131488e-01] [6.92868512e-01 6.92868512e-01 9.96133205e-01] [1.92868512e-01 8.07131488e-01 3.86679457e-03] [5.03866795e-01 6.92868512e-01 8.07131488e-01] [3.86679457e-03 8.07131488e-01 1.92868512e-01] [1.92868512e-01 9.96133205e-01 1.92868512e-01] [6.92868512e-01 5.03866795e-01 8.07131488e-01] [5.71314878e-02 5.71314878e-02 2.53866795e-01] [5.57131488e-01 4.42868512e-01 7.46133205e-01] [5.71314878e-02 2.46133205e-01 4.42868512e-01] [5.57131488e-01 2.53866795e-01 5.57131488e-01] [2.46133205e-01 5.71314878e-02 4.42868512e-01] [7.46133205e-01 4.42868512e-01 5.57131488e-01] [9.42868512e-01 4.42868512e-01 7.53866795e-01] [4.42868512e-01 5.57131488e-01 7.46133205e-01] [7.53866795e-01 4.42868512e-01 9.42868512e-01] [2.53866795e-01 5.57131488e-01 5.57131488e-01] [9.42868512e-01 2.53866795e-01 9.42868512e-01] [4.42868512e-01 7.46133205e-01 5.57131488e-01] [3.07131488e-01 8.07131488e-01 4.96133205e-01] [8.07131488e-01 1.92868512e-01 3.86679457e-03] [8.07131488e-01 3.86679457e-03 1.92868512e-01] [3.07131488e-01 9.96133205e-01 3.07131488e-01] [9.96133205e-01 1.92868512e-01 1.92868512e-01] [4.96133205e-01 8.07131488e-01 3.07131488e-01] [8.07131488e-01 6.92868512e-01 5.03866795e-01] [9.96133205e-01 6.92868512e-01 6.92868512e-01] [8.07131488e-01 5.03866795e-01 6.92868512e-01] [4.42868512e-01 5.71314878e-02 2.46133205e-01] [4.42868512e-01 2.46133205e-01 5.71314878e-02] [2.53866795e-01 5.71314878e-02 5.71314878e-02] [9.42868512e-01 9.42868512e-01 2.53866795e-01] [7.53866795e-01 9.42868512e-01 4.42868512e-01] [9.42868512e-01 7.53866795e-01 4.42868512e-01] [3.07131488e-01 3.07131488e-01 9.96133205e-01] [3.07131488e-01 4.96133205e-01 8.07131488e-01] [4.96133205e-01 3.07131488e-01 8.07131488e-01]] cellpar = Cell([[14.689337723994733, -1.9674097914731767e-33, -1.7569275029374498e-32], [-2.411703246333967e-32, 14.689337723994733, 4.9337525051048275e-18], [-1.5132478498475378e-32, 4.933752505104751e-18, 14.689337723994733]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.40404017e-09 1.40404017e-09 1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 -1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 -1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [-1.40404017e-09 1.40404017e-09 1.40404017e-09] [-1.40404017e-09 1.40404017e-09 1.40404017e-09] [ 1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [ 1.40404017e-09 1.40404017e-09 1.40404017e-09] [-1.40404017e-09 -1.40404017e-09 -1.40404017e-09] [-4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 2.81754859e-09] [-4.59585336e-09 4.59585336e-09 2.81754859e-09] [-2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [-2.81754859e-09 4.59585336e-09 4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 4.59585336e-09] [-4.59585336e-09 2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 2.81754859e-09] [ 4.59585336e-09 4.59585336e-09 2.81754859e-09] [-4.59585336e-09 4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [-4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 2.81754859e-09 4.59585336e-09] [-4.59585336e-09 2.81754859e-09 -4.59585336e-09] [-2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-2.81754859e-09 4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 2.81754859e-09] [-4.59585336e-09 4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [ 2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [-2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-2.81754859e-09 4.59585336e-09 -4.59585336e-09] [-4.59585336e-09 2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 2.81754859e-09] [-4.59585336e-09 4.59585336e-09 2.81754859e-09] [ 4.59585336e-09 2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-2.81754859e-09 4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 2.81754859e-09] [-2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 2.81754859e-09] [ 4.59585336e-09 4.59585336e-09 2.81754859e-09] [-4.59585336e-09 4.59585336e-09 -2.81754859e-09] [-4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 2.81754859e-09 4.59585336e-09] [-4.59585336e-09 2.81754859e-09 -4.59585336e-09] [-2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-2.81754859e-09 4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 2.81754859e-09] [-4.59585336e-09 4.59585336e-09 -2.81754859e-09] [-2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-2.81754859e-09 4.59585336e-09 -4.59585336e-09] [-4.59585336e-09 2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 2.81754859e-09] [ 4.59585336e-09 2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 -4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [-4.59585336e-09 4.59585336e-09 2.81754859e-09] [-2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [-2.81754859e-09 4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 2.81754859e-09 4.59585336e-09] [ 4.59585336e-09 4.59585336e-09 2.81754859e-09] [ 4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [ 4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 2.81754859e-09 4.59585336e-09] [ 2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 4.59585336e-09] [ 4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [ 2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [ 4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [-4.59585336e-09 4.59585336e-09 2.81754859e-09] [-4.59585336e-09 2.81754859e-09 4.59585336e-09] [-2.81754859e-09 4.59585336e-09 4.59585336e-09] [-4.59585336e-09 -4.59585336e-09 -2.81754859e-09] [-2.81754859e-09 -4.59585336e-09 -4.59585336e-09] [-4.59585336e-09 -2.81754859e-09 -4.59585336e-09] [ 4.59585336e-09 4.59585336e-09 2.81754859e-09] [ 4.59585336e-09 2.81754859e-09 4.59585336e-09] [ 2.81754859e-09 4.59585336e-09 4.59585336e-09]] stress = [ 2.46914271e-10 2.46914271e-10 2.46914271e-10 -3.53072314e-26 2.27084977e-59 -1.81094368e-59] energy per atom = -4.107978793802984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0