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_Tersoff_1990_SiC__MO_444207127575_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 16:42:10 -523.890386 1.6172 BFGS: 1 16:42:11 -525.213758 1.5985 BFGS: 2 16:42:12 -527.902775 1.5598 BFGS: 3 16:42:13 -530.435080 1.5239 BFGS: 4 16:42:14 -532.855729 1.4900 BFGS: 5 16:42:14 -535.191978 1.4569 BFGS: 6 16:42:16 -537.459489 1.4233 BFGS: 7 16:42:17 -539.665746 1.3876 BFGS: 8 16:42:18 -541.812039 1.3483 BFGS: 9 16:42:19 -543.894658 1.3033 BFGS: 10 16:42:20 -545.905709 1.2509 BFGS: 11 16:42:21 -547.833745 1.1894 BFGS: 12 16:42:21 -549.664342 1.1172 BFGS: 13 16:42:22 -551.380654 1.0328 BFGS: 14 16:42:23 -552.963972 0.9355 BFGS: 15 16:42:24 -554.394280 0.8245 BFGS: 16 16:42:24 -555.650791 0.6998 BFGS: 17 16:42:25 -556.712452 0.5617 BFGS: 18 16:42:26 -557.558396 0.4110 BFGS: 19 16:42:27 -558.168338 0.2531 BFGS: 20 16:42:28 -558.522902 0.1774 BFGS: 21 16:42:29 -558.615455 0.1385 BFGS: 22 16:42:30 -558.632221 0.1370 BFGS: 23 16:42:31 -558.649242 0.1256 BFGS: 24 16:42:32 -558.650294 0.1238 BFGS: 25 16:42:32 -558.655679 0.1162 BFGS: 26 16:42:33 -558.660574 0.1116 BFGS: 27 16:42:34 -558.667311 0.1079 BFGS: 28 16:42:34 -558.674159 0.1058 BFGS: 29 16:42:35 -558.684179 0.1021 BFGS: 30 16:42:36 -558.695153 0.0962 BFGS: 31 16:42:36 -558.706954 0.0886 BFGS: 32 16:42:37 -558.719118 0.0797 BFGS: 33 16:42:38 -558.731132 0.0698 BFGS: 34 16:42:38 -558.742467 0.0590 BFGS: 35 16:42:40 -558.752606 0.0475 BFGS: 36 16:42:41 -558.761070 0.0355 BFGS: 37 16:42:42 -558.767425 0.0229 BFGS: 38 16:42:42 -558.771259 0.0097 BFGS: 39 16:42:42 -558.772197 0.0017 BFGS: 40 16:42:43 -558.772209 0.0010 BFGS: 41 16:42:44 -558.772216 0.0000 BFGS: 42 16:42:44 -558.772216 0.0000 BFGS: 43 16:42:45 -558.772216 0.0000 BFGS: 44 16:42:45 -558.772216 0.0000 Minimization converged after 44 steps. Maximum force component: 2.423811722823687e-09 eV/Angstrom Maximum stress component: 1.3433624047226613e-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 3.40014232e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.26170584e-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] [8.49615498e-01 8.49615498e-01 8.49615498e-01] [1.50384502e-01 6.50384502e-01 3.49615498e-01] [6.50384502e-01 3.49615498e-01 1.50384502e-01] [3.49615498e-01 1.50384502e-01 6.50384502e-01] [5.99615498e-01 9.96154985e-02 9.00384502e-01] [4.00384502e-01 4.00384502e-01 4.00384502e-01] [9.96154985e-02 9.00384502e-01 5.99615498e-01] [9.00384502e-01 5.99615498e-01 9.96154985e-02] [9.96154985e-02 5.99615498e-01 9.00384502e-01] [5.99615498e-01 9.00384502e-01 9.96154985e-02] [9.00384502e-01 9.96154985e-02 5.99615498e-01] [6.50384502e-01 1.50384502e-01 3.49615498e-01] [1.50384502e-01 3.49615498e-01 6.50384502e-01] [3.49615498e-01 6.50384502e-01 1.50384502e-01] [8.49615498e-01 3.49615498e-01 3.49615498e-01] [1.50384502e-01 1.50384502e-01 8.49615498e-01] [6.50384502e-01 8.49615498e-01 6.50384502e-01] [5.99615498e-01 5.99615498e-01 4.00384502e-01] [4.00384502e-01 9.00384502e-01 9.00384502e-01] [9.96154985e-02 4.00384502e-01 9.96154985e-02] [9.96154985e-02 9.96154985e-02 4.00384502e-01] [5.99615498e-01 4.00384502e-01 5.99615498e-01] [6.50384502e-01 6.50384502e-01 8.49615498e-01] [1.50384502e-01 8.49615498e-01 1.50384502e-01] [3.49615498e-01 8.49615498e-01 3.49615498e-01] [8.49615498e-01 1.50384502e-01 1.50384502e-01] [9.00384502e-01 4.00384502e-01 9.00384502e-01] [4.00384502e-01 5.99615498e-01 5.99615498e-01] [4.00384502e-01 9.96154985e-02 9.96154985e-02] [8.49615498e-01 6.50384502e-01 6.50384502e-01] [3.49615498e-01 3.49615498e-01 8.49615498e-01] [9.00384502e-01 9.00384502e-01 4.00384502e-01] [4.42868500e-01 4.42868500e-01 2.53866814e-01] [5.57131500e-01 5.71314997e-02 7.53866814e-01] [5.71314997e-02 9.42868500e-01 7.46133186e-01] [9.42868500e-01 5.57131500e-01 2.46133186e-01] [2.53866814e-01 4.42868500e-01 4.42868500e-01] [7.53866814e-01 5.57131500e-01 5.71314997e-02] [7.46133186e-01 5.71314997e-02 9.42868500e-01] [2.46133186e-01 9.42868500e-01 5.57131500e-01] [4.42868500e-01 2.53866814e-01 4.42868500e-01] [5.71314997e-02 7.53866814e-01 5.57131500e-01] [9.42868500e-01 7.46133186e-01 5.71314997e-02] [5.57131500e-01 2.46133186e-01 9.42868500e-01] [1.92868500e-01 6.92868500e-01 4.96133186e-01] [8.07131500e-01 8.07131500e-01 9.96133186e-01] [6.92868500e-01 3.07131500e-01 3.86681405e-03] [3.07131500e-01 1.92868500e-01 5.03866814e-01] [1.92868500e-01 5.03866814e-01 3.07131500e-01] [3.07131500e-01 3.86681405e-03 6.92868500e-01] [8.07131500e-01 9.96133186e-01 8.07131500e-01] [6.92868500e-01 4.96133186e-01 1.92868500e-01] [3.86681405e-03 6.92868500e-01 3.07131500e-01] [5.03866814e-01 3.07131500e-01 1.92868500e-01] [4.96133186e-01 1.92868500e-01 6.92868500e-01] [9.96133186e-01 8.07131500e-01 8.07131500e-01] [6.92868500e-01 1.92868500e-01 4.96133186e-01] [1.92868500e-01 3.07131500e-01 5.03866814e-01] [3.07131500e-01 6.92868500e-01 3.86681405e-03] [4.96133186e-01 6.92868500e-01 1.92868500e-01] [5.03866814e-01 1.92868500e-01 3.07131500e-01] [3.86681405e-03 3.07131500e-01 6.92868500e-01] [1.92868500e-01 4.96133186e-01 6.92868500e-01] [3.07131500e-01 5.03866814e-01 1.92868500e-01] [6.92868500e-01 3.86681405e-03 3.07131500e-01] [5.71314997e-02 5.57131500e-01 7.53866814e-01] [5.57131500e-01 9.42868500e-01 2.46133186e-01] [9.42868500e-01 5.71314997e-02 7.46133186e-01] [5.71314997e-02 7.46133186e-01 9.42868500e-01] [9.42868500e-01 2.46133186e-01 5.57131500e-01] [5.57131500e-01 7.53866814e-01 5.71314997e-02] [2.46133186e-01 5.57131500e-01 9.42868500e-01] [7.46133186e-01 9.42868500e-01 5.71314997e-02] [7.53866814e-01 5.71314997e-02 5.57131500e-01] [4.42868500e-01 9.42868500e-01 7.53866814e-01] [5.57131500e-01 5.57131500e-01 2.53866814e-01] [5.71314997e-02 4.42868500e-01 2.46133186e-01] [2.53866814e-01 9.42868500e-01 9.42868500e-01] [7.46133186e-01 5.57131500e-01 4.42868500e-01] [2.46133186e-01 4.42868500e-01 5.71314997e-02] [4.42868500e-01 7.53866814e-01 9.42868500e-01] [5.71314997e-02 2.53866814e-01 5.71314997e-02] [5.57131500e-01 7.46133186e-01 4.42868500e-01] [1.92868500e-01 1.92868500e-01 9.96133186e-01] [8.07131500e-01 3.07131500e-01 4.96133186e-01] [6.92868500e-01 8.07131500e-01 5.03866814e-01] [1.92868500e-01 3.86681405e-03 8.07131500e-01] [8.07131500e-01 4.96133186e-01 3.07131500e-01] [6.92868500e-01 9.96133186e-01 6.92868500e-01] [3.86681405e-03 1.92868500e-01 8.07131500e-01] [5.03866814e-01 8.07131500e-01 6.92868500e-01] [9.96133186e-01 3.07131500e-01 3.07131500e-01] [6.92868500e-01 6.92868500e-01 9.96133186e-01] [1.92868500e-01 8.07131500e-01 3.86681405e-03] [5.03866814e-01 6.92868500e-01 8.07131500e-01] [3.86681405e-03 8.07131500e-01 1.92868500e-01] [1.92868500e-01 9.96133186e-01 1.92868500e-01] [6.92868500e-01 5.03866814e-01 8.07131500e-01] [5.71314997e-02 5.71314997e-02 2.53866814e-01] [5.57131500e-01 4.42868500e-01 7.46133186e-01] [5.71314997e-02 2.46133186e-01 4.42868500e-01] [5.57131500e-01 2.53866814e-01 5.57131500e-01] [2.46133186e-01 5.71314997e-02 4.42868500e-01] [7.46133186e-01 4.42868500e-01 5.57131500e-01] [9.42868500e-01 4.42868500e-01 7.53866814e-01] [4.42868500e-01 5.57131500e-01 7.46133186e-01] [7.53866814e-01 4.42868500e-01 9.42868500e-01] [2.53866814e-01 5.57131500e-01 5.57131500e-01] [9.42868500e-01 2.53866814e-01 9.42868500e-01] [4.42868500e-01 7.46133186e-01 5.57131500e-01] [3.07131500e-01 8.07131500e-01 4.96133186e-01] [8.07131500e-01 1.92868500e-01 3.86681405e-03] [8.07131500e-01 3.86681405e-03 1.92868500e-01] [3.07131500e-01 9.96133186e-01 3.07131500e-01] [9.96133186e-01 1.92868500e-01 1.92868500e-01] [4.96133186e-01 8.07131500e-01 3.07131500e-01] [8.07131500e-01 6.92868500e-01 5.03866814e-01] [9.96133186e-01 6.92868500e-01 6.92868500e-01] [8.07131500e-01 5.03866814e-01 6.92868500e-01] [4.42868500e-01 5.71314997e-02 2.46133186e-01] [4.42868500e-01 2.46133186e-01 5.71314997e-02] [2.53866814e-01 5.71314997e-02 5.71314997e-02] [9.42868500e-01 9.42868500e-01 2.53866814e-01] [7.53866814e-01 9.42868500e-01 4.42868500e-01] [9.42868500e-01 7.53866814e-01 4.42868500e-01] [3.07131500e-01 3.07131500e-01 9.96133186e-01] [3.07131500e-01 4.96133186e-01 8.07131500e-01] [4.96133186e-01 3.07131500e-01 8.07131500e-01]] cellpar = Cell([[14.689041760671056, -2.7198383660342626e-32, -5.102978534732445e-34], [2.927698135510557e-33, 14.689041760671056, 1.4033962158809632e-18], [1.640571600104446e-34, 1.403396215880962e-18, 14.689041760671056]]) 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] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 7.01438725e-10 7.01438725e-10] [ 7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [ 7.01438725e-10 7.01438725e-10 7.01438725e-10] [-7.01438725e-10 -7.01438725e-10 -7.01438725e-10] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 1.13433768e-09] [-2.42381172e-09 2.42381172e-09 -1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09] [ 2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [ 1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [ 2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [-2.42381172e-09 2.42381172e-09 1.13433768e-09] [-2.42381172e-09 1.13433768e-09 2.42381172e-09] [-1.13433768e-09 2.42381172e-09 2.42381172e-09] [-2.42381172e-09 -2.42381172e-09 -1.13433768e-09] [-1.13433768e-09 -2.42381172e-09 -2.42381172e-09] [-2.42381172e-09 -1.13433768e-09 -2.42381172e-09] [ 2.42381172e-09 2.42381172e-09 1.13433768e-09] [ 2.42381172e-09 1.13433768e-09 2.42381172e-09] [ 1.13433768e-09 2.42381172e-09 2.42381172e-09]] stress = [ 1.34336240e-10 1.34336240e-10 1.34336240e-10 -4.22067703e-29 -3.04671799e-34 4.84271019e-52] energy per atom = -4.108619231888747 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0