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 18:14:57 -523.804709 1.6168 BFGS: 1 18:14:57 -525.127761 1.5981 BFGS: 2 18:14:57 -527.816522 1.5595 BFGS: 3 18:14:57 -530.348402 1.5237 BFGS: 4 18:14:58 -532.768551 1.4897 BFGS: 5 18:15:00 -535.104280 1.4567 BFGS: 6 18:15:01 -537.371284 1.4231 BFGS: 7 18:15:03 -539.577073 1.3875 BFGS: 8 18:15:04 -541.722950 1.3481 BFGS: 9 18:15:05 -543.805221 1.3032 BFGS: 10 18:15:06 -545.816002 1.2509 BFGS: 11 18:15:07 -547.743858 1.1894 BFGS: 12 18:15:07 -549.574371 1.1172 BFGS: 13 18:15:08 -551.290704 1.0329 BFGS: 14 18:15:09 -552.874153 0.9356 BFGS: 15 18:15:10 -554.304708 0.8247 BFGS: 16 18:15:10 -555.561581 0.7000 BFGS: 17 18:15:11 -556.623716 0.5619 BFGS: 18 18:15:12 -557.470237 0.4113 BFGS: 19 18:15:13 -558.080842 0.2538 BFGS: 20 18:15:13 -558.436121 0.1779 BFGS: 21 18:15:14 -558.529184 0.1381 BFGS: 22 18:15:15 -558.545971 0.1366 BFGS: 23 18:15:16 -558.563004 0.1252 BFGS: 24 18:15:16 -558.564043 0.1234 BFGS: 25 18:15:17 -558.569430 0.1158 BFGS: 26 18:15:18 -558.574322 0.1112 BFGS: 27 18:15:19 -558.581060 0.1074 BFGS: 28 18:15:20 -558.587905 0.1053 BFGS: 29 18:15:21 -558.597890 0.1015 BFGS: 30 18:15:22 -558.608825 0.0956 BFGS: 31 18:15:23 -558.620578 0.0880 BFGS: 32 18:15:24 -558.632688 0.0791 BFGS: 33 18:15:24 -558.644639 0.0692 BFGS: 34 18:15:25 -558.655904 0.0584 BFGS: 35 18:15:26 -558.665962 0.0469 BFGS: 36 18:15:26 -558.674332 0.0348 BFGS: 37 18:15:27 -558.680578 0.0222 BFGS: 38 18:15:28 -558.684279 0.0090 BFGS: 39 18:15:29 -558.685098 0.0017 BFGS: 40 18:15:30 -558.685110 0.0009 BFGS: 41 18:15:31 -558.685116 0.0000 BFGS: 42 18:15:31 -558.685116 0.0000 BFGS: 43 18:15:32 -558.685116 0.0000 BFGS: 44 18:15:33 -558.685116 0.0000 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