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 15:21:29 -523.804709 1.616778 BFGS: 1 15:21:30 -525.127761 1.598099 BFGS: 2 15:21:31 -527.816522 1.559524 BFGS: 3 15:21:32 -530.348402 1.523678 BFGS: 4 15:21:33 -532.768551 1.489744 BFGS: 5 15:21:36 -535.104280 1.456654 BFGS: 6 15:21:38 -537.371284 1.423086 BFGS: 7 15:21:39 -539.577073 1.387488 BFGS: 8 15:21:40 -541.722950 1.348140 BFGS: 9 15:21:41 -543.805221 1.303219 BFGS: 10 15:21:42 -545.816002 1.250892 BFGS: 11 15:21:43 -547.743858 1.189405 BFGS: 12 15:21:44 -549.574371 1.117179 BFGS: 13 15:21:46 -551.290704 1.032899 BFGS: 14 15:21:48 -552.874153 0.935590 BFGS: 15 15:21:49 -554.304708 0.824672 BFGS: 16 15:21:50 -555.561581 0.700008 BFGS: 17 15:21:51 -556.623716 0.561927 BFGS: 18 15:21:51 -557.470237 0.411276 BFGS: 19 15:21:52 -558.080842 0.253834 BFGS: 20 15:21:54 -558.436121 0.177876 BFGS: 21 15:21:56 -558.529184 0.138118 BFGS: 22 15:21:57 -558.545971 0.136566 BFGS: 23 15:21:58 -558.563004 0.125178 BFGS: 24 15:22:00 -558.564043 0.123413 BFGS: 25 15:22:01 -558.569430 0.115792 BFGS: 26 15:22:03 -558.574322 0.111166 BFGS: 27 15:22:05 -558.581060 0.107421 BFGS: 28 15:22:05 -558.587905 0.105288 BFGS: 29 15:22:06 -558.597890 0.101486 BFGS: 30 15:22:09 -558.608825 0.095619 BFGS: 31 15:22:10 -558.620578 0.088017 BFGS: 32 15:22:11 -558.632688 0.079101 BFGS: 33 15:22:12 -558.644639 0.069155 BFGS: 34 15:22:14 -558.655904 0.058372 BFGS: 35 15:22:16 -558.665962 0.046894 BFGS: 36 15:22:17 -558.674332 0.034815 BFGS: 37 15:22:18 -558.680578 0.022185 BFGS: 38 15:22:20 -558.684279 0.009011 BFGS: 39 15:22:22 -558.685098 0.001662 BFGS: 40 15:22:23 -558.685110 0.000928 BFGS: 41 15:22:25 -558.685116 0.000004 BFGS: 42 15:22:26 -558.685116 0.000001 BFGS: 43 15:22:27 -558.685116 0.000000 BFGS: 44 15:22:29 -558.685116 0.000000 Minimization converged after 44 steps. Maximum force component: 4.595851312927829e-09 eV/Angstrom Maximum stress component: 2.469140634871276e-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 4.65670842e-33] [4.10865055e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.39029031e-33] [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] [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([[14.689337723994731, 2.23708242444258e-33, 4.44122961554605e-34], [-6.77816407065316e-32, 14.689337723994731, 2.780355358031328e-19], [-3.639415414184157e-34, 2.7803553580313275e-19, 14.689337723994731]]) 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] [ 1.40403944e-09 1.40403944e-09 1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 -1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 -1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [-1.40403944e-09 1.40403944e-09 1.40403944e-09] [-1.40403944e-09 1.40403944e-09 1.40403944e-09] [ 1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [ 1.40403944e-09 1.40403944e-09 1.40403944e-09] [-1.40403944e-09 -1.40403944e-09 -1.40403944e-09] [-4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 2.81755375e-09] [-4.59585131e-09 4.59585131e-09 2.81755375e-09] [-2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [-2.81755375e-09 4.59585131e-09 4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 4.59585131e-09] [-4.59585131e-09 2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 2.81755375e-09] [ 4.59585131e-09 4.59585131e-09 2.81755375e-09] [-4.59585131e-09 4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [-4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 2.81755375e-09 4.59585131e-09] [-4.59585131e-09 2.81755375e-09 -4.59585131e-09] [-2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-2.81755375e-09 4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 2.81755375e-09] [-4.59585131e-09 4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [ 2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [-2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-2.81755375e-09 4.59585131e-09 -4.59585131e-09] [-4.59585131e-09 2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 2.81755375e-09] [-4.59585131e-09 4.59585131e-09 2.81755375e-09] [ 4.59585131e-09 2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-2.81755375e-09 4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 2.81755375e-09] [-2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 2.81755375e-09] [ 4.59585131e-09 4.59585131e-09 2.81755375e-09] [-4.59585131e-09 4.59585131e-09 -2.81755375e-09] [-4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 2.81755375e-09 4.59585131e-09] [-4.59585131e-09 2.81755375e-09 -4.59585131e-09] [-2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-2.81755375e-09 4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 2.81755375e-09] [-4.59585131e-09 4.59585131e-09 -2.81755375e-09] [-2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-2.81755375e-09 4.59585131e-09 -4.59585131e-09] [-4.59585131e-09 2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 2.81755375e-09] [ 4.59585131e-09 2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 -4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [-4.59585131e-09 4.59585131e-09 2.81755375e-09] [-2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [-2.81755375e-09 4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 2.81755375e-09 4.59585131e-09] [ 4.59585131e-09 4.59585131e-09 2.81755375e-09] [ 4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [ 4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 2.81755375e-09 4.59585131e-09] [ 2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 4.59585131e-09] [ 4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [ 2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [ 4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [-4.59585131e-09 4.59585131e-09 2.81755375e-09] [-4.59585131e-09 2.81755375e-09 4.59585131e-09] [-2.81755375e-09 4.59585131e-09 4.59585131e-09] [-4.59585131e-09 -4.59585131e-09 -2.81755375e-09] [-2.81755375e-09 -4.59585131e-09 -4.59585131e-09] [-4.59585131e-09 -2.81755375e-09 -4.59585131e-09] [ 4.59585131e-09 4.59585131e-09 2.81755375e-09] [ 4.59585131e-09 2.81755375e-09 4.59585131e-09] [ 2.81755375e-09 4.59585131e-09 4.59585131e-09]] stress = [ 2.46914063e-10 2.46914063e-10 2.46914063e-10 -7.55135594e-29 -1.52329761e-34 2.93617046e-53] energy per atom = -4.10797879380298 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0