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_PurjaPunMishin_2017_Si__SM_184524061456_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 -567.353971 5.7679 BFGS: 1 18:14:56 -576.828408 4.7257 BFGS: 2 18:14:56 -583.655362 3.2781 BFGS: 3 18:14:57 -587.972782 1.9500 BFGS: 4 18:14:57 -590.400483 1.0294 BFGS: 5 18:14:58 -591.740795 0.5160 BFGS: 6 18:14:59 -592.469972 0.3886 BFGS: 7 18:15:00 -592.639165 0.3895 BFGS: 8 18:15:01 -592.681317 0.3825 BFGS: 9 18:15:02 -592.723476 0.3677 BFGS: 10 18:15:03 -592.734044 0.3648 BFGS: 11 18:15:04 -592.779026 0.3553 BFGS: 12 18:15:05 -592.817665 0.3477 BFGS: 13 18:15:05 -592.854001 0.3406 BFGS: 14 18:15:06 -592.889235 0.3331 BFGS: 15 18:15:08 -592.924038 0.3251 BFGS: 16 18:15:08 -592.958870 0.3163 BFGS: 17 18:15:09 -592.993993 0.3070 BFGS: 18 18:15:10 -593.029502 0.2971 BFGS: 19 18:15:11 -593.065387 0.2867 BFGS: 20 18:15:11 -593.101567 0.2760 BFGS: 21 18:15:12 -593.137917 0.2649 BFGS: 22 18:15:13 -593.174285 0.2535 BFGS: 23 18:15:14 -593.210499 0.2418 BFGS: 24 18:15:15 -593.246374 0.2299 BFGS: 25 18:15:16 -593.281714 0.2177 BFGS: 26 18:15:17 -593.316320 0.2053 BFGS: 27 18:15:18 -593.349989 0.1927 BFGS: 28 18:15:19 -593.382521 0.1799 BFGS: 29 18:15:20 -593.413718 0.1669 BFGS: 30 18:15:20 -593.443385 0.1538 BFGS: 31 18:15:21 -593.471338 0.1404 BFGS: 32 18:15:22 -593.497397 0.1269 BFGS: 33 18:15:23 -593.521390 0.1133 BFGS: 34 18:15:25 -593.543156 0.0994 BFGS: 35 18:15:26 -593.562535 0.0855 BFGS: 36 18:15:26 -593.579378 0.0713 BFGS: 37 18:15:27 -593.593536 0.0578 BFGS: 38 18:15:28 -593.604862 0.0454 BFGS: 39 18:15:30 -593.613200 0.0323 BFGS: 40 18:15:31 -593.618376 0.0184 BFGS: 41 18:15:32 -593.620146 0.0037 BFGS: 42 18:15:33 -593.620168 0.0030 BFGS: 43 18:15:34 -593.620207 0.0000 BFGS: 44 18:15:35 -593.620207 0.0000 BFGS: 45 18:15:36 -593.620207 0.0000 BFGS: 46 18:15:36 -593.620207 0.0000 Minimization converged after 46 steps. Maximum force component: 2.4154649167692615e-09 eV/Angstrom Maximum stress component: 1.959136163090208e-12 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 = [[3.46393694e-33 1.25565094e-34 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 8.33590209e-34] [5.00000000e-01 3.50637152e-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] [9.02560075e-01 9.02560075e-01 9.02560075e-01] [9.74399255e-02 5.97439925e-01 4.02560075e-01] [5.97439925e-01 4.02560075e-01 9.74399255e-02] [4.02560075e-01 9.74399255e-02 5.97439925e-01] [6.52560075e-01 1.52560075e-01 8.47439925e-01] [3.47439925e-01 3.47439925e-01 3.47439925e-01] [1.52560075e-01 8.47439925e-01 6.52560075e-01] [8.47439925e-01 6.52560075e-01 1.52560075e-01] [1.52560075e-01 6.52560075e-01 8.47439925e-01] [6.52560075e-01 8.47439925e-01 1.52560075e-01] [8.47439925e-01 1.52560075e-01 6.52560075e-01] [5.97439925e-01 9.74399255e-02 4.02560075e-01] [9.74399255e-02 4.02560075e-01 5.97439925e-01] [4.02560075e-01 5.97439925e-01 9.74399255e-02] [9.02560075e-01 4.02560075e-01 4.02560075e-01] [9.74399255e-02 9.74399255e-02 9.02560075e-01] [5.97439925e-01 9.02560075e-01 5.97439925e-01] [6.52560075e-01 6.52560075e-01 3.47439925e-01] [3.47439925e-01 8.47439925e-01 8.47439925e-01] [1.52560075e-01 3.47439925e-01 1.52560075e-01] [1.52560075e-01 1.52560075e-01 3.47439925e-01] [6.52560075e-01 3.47439925e-01 6.52560075e-01] [5.97439925e-01 5.97439925e-01 9.02560075e-01] [9.74399255e-02 9.02560075e-01 9.74399255e-02] [4.02560075e-01 9.02560075e-01 4.02560075e-01] [9.02560075e-01 9.74399255e-02 9.74399255e-02] [8.47439925e-01 3.47439925e-01 8.47439925e-01] [3.47439925e-01 6.52560075e-01 6.52560075e-01] [3.47439925e-01 1.52560075e-01 1.52560075e-01] [9.02560075e-01 5.97439925e-01 5.97439925e-01] [4.02560075e-01 4.02560075e-01 9.02560075e-01] [8.47439925e-01 8.47439925e-01 3.47439925e-01] [4.41964092e-01 4.41964092e-01 2.55469906e-01] [5.58035908e-01 5.80359082e-02 7.55469906e-01] [5.80359082e-02 9.41964092e-01 7.44530094e-01] [9.41964092e-01 5.58035908e-01 2.44530094e-01] [2.55469906e-01 4.41964092e-01 4.41964092e-01] [7.55469906e-01 5.58035908e-01 5.80359082e-02] [7.44530094e-01 5.80359082e-02 9.41964092e-01] [2.44530094e-01 9.41964092e-01 5.58035908e-01] [4.41964092e-01 2.55469906e-01 4.41964092e-01] [5.80359082e-02 7.55469906e-01 5.58035908e-01] [9.41964092e-01 7.44530094e-01 5.80359082e-02] [5.58035908e-01 2.44530094e-01 9.41964092e-01] [1.91964092e-01 6.91964092e-01 4.94530094e-01] [8.08035908e-01 8.08035908e-01 9.94530094e-01] [6.91964092e-01 3.08035908e-01 5.46990572e-03] [3.08035908e-01 1.91964092e-01 5.05469906e-01] [1.91964092e-01 5.05469906e-01 3.08035908e-01] [3.08035908e-01 5.46990572e-03 6.91964092e-01] [8.08035908e-01 9.94530094e-01 8.08035908e-01] [6.91964092e-01 4.94530094e-01 1.91964092e-01] [5.46990572e-03 6.91964092e-01 3.08035908e-01] [5.05469906e-01 3.08035908e-01 1.91964092e-01] [4.94530094e-01 1.91964092e-01 6.91964092e-01] [9.94530094e-01 8.08035908e-01 8.08035908e-01] [6.91964092e-01 1.91964092e-01 4.94530094e-01] [1.91964092e-01 3.08035908e-01 5.05469906e-01] [3.08035908e-01 6.91964092e-01 5.46990572e-03] [4.94530094e-01 6.91964092e-01 1.91964092e-01] [5.05469906e-01 1.91964092e-01 3.08035908e-01] [5.46990572e-03 3.08035908e-01 6.91964092e-01] [1.91964092e-01 4.94530094e-01 6.91964092e-01] [3.08035908e-01 5.05469906e-01 1.91964092e-01] [6.91964092e-01 5.46990572e-03 3.08035908e-01] [5.80359082e-02 5.58035908e-01 7.55469906e-01] [5.58035908e-01 9.41964092e-01 2.44530094e-01] [9.41964092e-01 5.80359082e-02 7.44530094e-01] [5.80359082e-02 7.44530094e-01 9.41964092e-01] [9.41964092e-01 2.44530094e-01 5.58035908e-01] [5.58035908e-01 7.55469906e-01 5.80359082e-02] [2.44530094e-01 5.58035908e-01 9.41964092e-01] [7.44530094e-01 9.41964092e-01 5.80359082e-02] [7.55469906e-01 5.80359082e-02 5.58035908e-01] [4.41964092e-01 9.41964092e-01 7.55469906e-01] [5.58035908e-01 5.58035908e-01 2.55469906e-01] [5.80359082e-02 4.41964092e-01 2.44530094e-01] [2.55469906e-01 9.41964092e-01 9.41964092e-01] [7.44530094e-01 5.58035908e-01 4.41964092e-01] [2.44530094e-01 4.41964092e-01 5.80359082e-02] [4.41964092e-01 7.55469906e-01 9.41964092e-01] [5.80359082e-02 2.55469906e-01 5.80359082e-02] [5.58035908e-01 7.44530094e-01 4.41964092e-01] [1.91964092e-01 1.91964092e-01 9.94530094e-01] [8.08035908e-01 3.08035908e-01 4.94530094e-01] [6.91964092e-01 8.08035908e-01 5.05469906e-01] [1.91964092e-01 5.46990572e-03 8.08035908e-01] [8.08035908e-01 4.94530094e-01 3.08035908e-01] [6.91964092e-01 9.94530094e-01 6.91964092e-01] [5.46990572e-03 1.91964092e-01 8.08035908e-01] [5.05469906e-01 8.08035908e-01 6.91964092e-01] [9.94530094e-01 3.08035908e-01 3.08035908e-01] [6.91964092e-01 6.91964092e-01 9.94530094e-01] [1.91964092e-01 8.08035908e-01 5.46990572e-03] [5.05469906e-01 6.91964092e-01 8.08035908e-01] [5.46990572e-03 8.08035908e-01 1.91964092e-01] [1.91964092e-01 9.94530094e-01 1.91964092e-01] [6.91964092e-01 5.05469906e-01 8.08035908e-01] [5.80359082e-02 5.80359082e-02 2.55469906e-01] [5.58035908e-01 4.41964092e-01 7.44530094e-01] [5.80359082e-02 2.44530094e-01 4.41964092e-01] [5.58035908e-01 2.55469906e-01 5.58035908e-01] [2.44530094e-01 5.80359082e-02 4.41964092e-01] [7.44530094e-01 4.41964092e-01 5.58035908e-01] [9.41964092e-01 4.41964092e-01 7.55469906e-01] [4.41964092e-01 5.58035908e-01 7.44530094e-01] [7.55469906e-01 4.41964092e-01 9.41964092e-01] [2.55469906e-01 5.58035908e-01 5.58035908e-01] [9.41964092e-01 2.55469906e-01 9.41964092e-01] [4.41964092e-01 7.44530094e-01 5.58035908e-01] [3.08035908e-01 8.08035908e-01 4.94530094e-01] [8.08035908e-01 1.91964092e-01 5.46990572e-03] [8.08035908e-01 5.46990572e-03 1.91964092e-01] [3.08035908e-01 9.94530094e-01 3.08035908e-01] [9.94530094e-01 1.91964092e-01 1.91964092e-01] [4.94530094e-01 8.08035908e-01 3.08035908e-01] [8.08035908e-01 6.91964092e-01 5.05469906e-01] [9.94530094e-01 6.91964092e-01 6.91964092e-01] [8.08035908e-01 5.05469906e-01 6.91964092e-01] [4.41964092e-01 5.80359082e-02 2.44530094e-01] [4.41964092e-01 2.44530094e-01 5.80359082e-02] [2.55469906e-01 5.80359082e-02 5.80359082e-02] [9.41964092e-01 9.41964092e-01 2.55469906e-01] [7.55469906e-01 9.41964092e-01 4.41964092e-01] [9.41964092e-01 7.55469906e-01 4.41964092e-01] [3.08035908e-01 3.08035908e-01 9.94530094e-01] [3.08035908e-01 4.94530094e-01 8.08035908e-01] [4.94530094e-01 3.08035908e-01 8.08035908e-01]] cellpar = Cell([[14.55554361397352, 1.1641712159023377e-32, -3.376376030979941e-33], [-5.400145694940427e-33, 14.55554361397352, -2.2987011928127024e-18], [1.3523629179404878e-32, -2.298701192812705e-18, 14.55554361397352]]) forces = [[ 3.28920032e-31 -1.19607284e-31 -2.99018211e-32] [-2.09312748e-31 2.69116390e-31 2.99018211e-31] [-1.79410927e-31 8.97054634e-32 -1.19607284e-31] [-3.58821853e-31 1.19607284e-31 8.97054634e-32] [-8.59677357e-32 4.48527317e-32 -5.98036422e-32] [-4.48527317e-32 -2.39214569e-31 -1.49509106e-32] [ 8.97054634e-32 -2.69116390e-31 -3.88723675e-31] [ 1.79410927e-31 -2.09312748e-31 -2.99018211e-32] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 2.41546492e-09 2.41546492e-09] [ 2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [ 2.41546492e-09 2.41546492e-09 2.41546492e-09] [-2.41546492e-09 -2.41546492e-09 -2.41546492e-09] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10] [ 1.16788194e-10 -1.16788194e-10 2.26446024e-10] [-2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [ 1.16788194e-10 2.26446024e-10 -1.16788194e-10] [-1.16788194e-10 1.16788194e-10 -2.26446024e-10] [-1.16788194e-10 -2.26446024e-10 1.16788194e-10] [ 2.26446024e-10 1.16788194e-10 1.16788194e-10] [-1.16788194e-10 -1.16788194e-10 2.26446024e-10] [ 2.26446024e-10 -1.16788194e-10 -1.16788194e-10] [-1.16788194e-10 2.26446024e-10 -1.16788194e-10] [ 1.16788194e-10 1.16788194e-10 -2.26446024e-10] [ 1.16788194e-10 -2.26446024e-10 1.16788194e-10] [-2.26446024e-10 1.16788194e-10 1.16788194e-10]] stress = [ 1.95913616e-12 1.95913616e-12 1.95913616e-12 -3.18776717e-28 1.55143052e-34 -1.29404184e-50] energy per atom = -4.364854463333319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0