element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 16:25:27 -318.423993 1.486171 BFGS: 1 16:25:27 -318.958847 0.956091 BFGS: 2 16:25:27 -319.457546 0.614014 BFGS: 3 16:25:27 -319.596369 0.574503 BFGS: 4 16:25:27 -319.774786 0.490383 BFGS: 5 16:25:27 -319.925503 0.447884 BFGS: 6 16:25:27 -320.029784 0.359733 BFGS: 7 16:25:28 -320.073229 0.265699 BFGS: 8 16:25:28 -320.094500 0.262414 BFGS: 9 16:25:28 -320.126378 0.249530 BFGS: 10 16:25:28 -320.171553 0.289366 BFGS: 11 16:25:28 -320.208271 0.229730 BFGS: 12 16:25:28 -320.225376 0.106783 BFGS: 13 16:25:28 -320.231735 0.116203 BFGS: 14 16:25:28 -320.237693 0.135193 BFGS: 15 16:25:28 -320.246741 0.146231 BFGS: 16 16:25:28 -320.253840 0.134416 BFGS: 17 16:25:29 -320.256940 0.113278 BFGS: 18 16:25:29 -320.258279 0.099602 BFGS: 19 16:25:29 -320.260147 0.084836 BFGS: 20 16:25:29 -320.264214 0.115702 BFGS: 21 16:25:30 -320.271841 0.155990 BFGS: 22 16:25:30 -320.279436 0.150717 BFGS: 23 16:25:30 -320.286854 0.113817 BFGS: 24 16:25:30 -320.292796 0.080552 BFGS: 25 16:25:30 -320.295044 0.044685 BFGS: 26 16:25:31 -320.295593 0.024558 BFGS: 27 16:25:31 -320.295931 0.014343 BFGS: 28 16:25:31 -320.295976 0.009611 BFGS: 29 16:25:31 -320.295988 0.011564 BFGS: 30 16:25:31 -320.295994 0.012377 BFGS: 31 16:25:31 -320.296011 0.013973 BFGS: 32 16:25:32 -320.296049 0.015957 BFGS: 33 16:25:32 -320.296147 0.018696 BFGS: 34 16:25:32 -320.296359 0.022330 BFGS: 35 16:25:32 -320.296735 0.026558 BFGS: 36 16:25:32 -320.297146 0.020881 BFGS: 37 16:25:33 -320.297351 0.008073 BFGS: 38 16:25:33 -320.297387 0.001026 BFGS: 39 16:25:33 -320.297389 0.000071 BFGS: 40 16:25:33 -320.297389 0.000012 BFGS: 41 16:25:33 -320.297389 0.000001 BFGS: 42 16:25:33 -320.297389 0.000000 BFGS: 43 16:25:33 -320.297389 0.000000 Minimization converged after 43 steps. Maximum force component: 3.6792095767582146e-09 eV/Angstrom Maximum stress component: 5.5388315409471146e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.53973082e-01 9.81637631e-34 2.50000000e-01] [7.46026918e-01 0.00000000e+00 2.50000000e-01] [5.00000000e-01 7.53973082e-01 7.50000000e-01] [5.00000000e-01 2.46026918e-01 7.50000000e-01] [2.46026918e-01 5.00000000e-01 2.50000000e-01] [7.53973082e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.46026918e-01 7.50000000e-01] [4.88063754e-17 2.53973082e-01 7.50000000e-01] [8.67826925e-01 3.67826925e-01 0.00000000e+00] [1.32173075e-01 6.32173075e-01 2.10709938e-32] [1.32173075e-01 3.67826925e-01 5.00000000e-01] [8.67826925e-01 6.32173075e-01 5.00000000e-01] [6.32173075e-01 1.32173075e-01 5.00000000e-01] [3.67826925e-01 8.67826925e-01 5.00000000e-01] [3.67826925e-01 1.32173075e-01 1.76375506e-32] [6.32173075e-01 8.67826925e-01 2.97251519e-32] [1.71323514e-01 9.14612532e-01 9.52368603e-01] [8.28676486e-01 8.53874683e-02 9.52368603e-01] [5.85387468e-01 6.71323514e-01 4.52368603e-01] [4.14612532e-01 3.28676486e-01 4.52368603e-01] [8.28676486e-01 9.14612532e-01 5.47631397e-01] [1.71323514e-01 8.53874683e-02 5.47631397e-01] [4.14612532e-01 6.71323514e-01 4.76313975e-02] [5.85387468e-01 3.28676486e-01 4.76313975e-02] [3.28676486e-01 5.85387468e-01 5.47631397e-01] [6.71323514e-01 4.14612532e-01 5.47631397e-01] [9.14612532e-01 8.28676486e-01 4.76313975e-02] [8.53874683e-02 1.71323514e-01 4.76313975e-02] [6.71323514e-01 5.85387468e-01 9.52368603e-01] [3.28676486e-01 4.14612532e-01 9.52368603e-01] [8.53874683e-02 8.28676486e-01 4.52368603e-01] [9.14612532e-01 1.71323514e-01 4.52368603e-01] [2.18554587e-01 5.46423264e-02 6.36705421e-02] [7.81445413e-01 9.45357674e-01 6.36705421e-02] [4.45357674e-01 7.18554587e-01 5.63670542e-01] [5.54642326e-01 2.81445413e-01 5.63670542e-01] [7.81445413e-01 5.46423264e-02 4.36329458e-01] [2.18554587e-01 9.45357674e-01 4.36329458e-01] [5.54642326e-01 7.18554587e-01 9.36329458e-01] [4.45357674e-01 2.81445413e-01 9.36329458e-01] [2.81445413e-01 4.45357674e-01 4.36329458e-01] [7.18554587e-01 5.54642326e-01 4.36329458e-01] [5.46423264e-02 7.81445413e-01 9.36329458e-01] [9.45357674e-01 2.18554587e-01 9.36329458e-01] [7.18554587e-01 4.45357674e-01 6.36705421e-02] [2.81445413e-01 5.54642326e-01 6.36705421e-02] [9.45357674e-01 7.81445413e-01 5.63670542e-01] [5.46423264e-02 2.18554587e-01 5.63670542e-01]] cellpar = Cell([[9.221193700227142, -2.3074479271186043e-36, 2.524223535844292e-39], [4.816326146440446e-36, 9.22119370022714, -7.089155160395555e-18], [-6.575825662165836e-37, -6.342302066772541e-18, 8.189614822618136]]) forces = [[ 1.23375940e-10 4.54639951e-31 -3.15749218e-49] [-1.23375940e-10 3.33743415e-47 -3.23023348e-30] [-4.54639951e-31 1.23375940e-10 -9.24274287e-29] [-6.44405468e-47 -1.23375940e-10 9.16198703e-29] [-1.23375940e-10 -2.27319975e-31 -8.07558370e-31] [ 1.23375940e-10 -1.13659988e-31 1.00944796e-30] [ 2.27319975e-31 -1.23375940e-10 9.45472694e-29] [ 6.44405468e-47 1.23375940e-10 -9.32349870e-29] [ 7.60086266e-10 7.60086266e-10 -5.83538639e-28] [-7.60086266e-10 -7.60086266e-10 5.83942418e-28] [-7.60086266e-10 7.60086266e-10 -5.83740529e-28] [ 7.60086266e-10 -7.60086266e-10 5.83538639e-28] [-7.60086266e-10 -7.60086266e-10 5.84346197e-28] [ 7.60086266e-10 7.60086266e-10 -5.83538639e-28] [ 7.60086266e-10 -7.60086266e-10 5.84346197e-28] [-7.60086266e-10 7.60086266e-10 -5.82731081e-28] [ 3.67920958e-09 1.38923553e-10 -1.95112825e-09] [-3.67920958e-09 -1.38923553e-10 -1.95112825e-09] [-1.38923553e-10 3.67920958e-09 -1.95112825e-09] [ 1.38923553e-10 -3.67920958e-09 -1.95112825e-09] [-3.67920958e-09 1.38923553e-10 1.95112825e-09] [ 3.67920958e-09 -1.38923553e-10 1.95112825e-09] [ 1.38923553e-10 3.67920958e-09 1.95112825e-09] [-1.38923553e-10 -3.67920958e-09 1.95112825e-09] [-3.67920958e-09 -1.38923553e-10 1.95112825e-09] [ 3.67920958e-09 1.38923553e-10 1.95112825e-09] [ 1.38923553e-10 -3.67920958e-09 1.95112825e-09] [-1.38923553e-10 3.67920958e-09 1.95112825e-09] [ 3.67920958e-09 -1.38923553e-10 -1.95112825e-09] [-3.67920958e-09 1.38923553e-10 -1.95112825e-09] [-1.38923553e-10 -3.67920958e-09 -1.95112825e-09] [ 1.38923553e-10 3.67920958e-09 -1.95112825e-09] [-4.47645374e-10 -2.31275472e-09 -1.47443643e-09] [ 4.47645374e-10 2.31275472e-09 -1.47443643e-09] [ 2.31275472e-09 -4.47645374e-10 -1.47443643e-09] [-2.31275472e-09 4.47645374e-10 -1.47443643e-09] [ 4.47645374e-10 -2.31275472e-09 1.47443643e-09] [-4.47645374e-10 2.31275472e-09 1.47443643e-09] [-2.31275472e-09 -4.47645374e-10 1.47443643e-09] [ 2.31275472e-09 4.47645374e-10 1.47443643e-09] [ 4.47645374e-10 2.31275472e-09 1.47443643e-09] [-4.47645374e-10 -2.31275472e-09 1.47443643e-09] [-2.31275472e-09 4.47645374e-10 1.47443643e-09] [ 2.31275472e-09 -4.47645374e-10 1.47443643e-09] [-4.47645374e-10 2.31275472e-09 -1.47443643e-09] [ 4.47645374e-10 -2.31275472e-09 -1.47443643e-09] [ 2.31275472e-09 4.47645374e-10 -1.47443643e-09] [-2.31275472e-09 -4.47645374e-10 -1.47443643e-09]] stress = [-5.53883154e-11 -5.53883154e-11 1.87445621e-11 1.98863513e-27 1.30574937e-33 4.41029314e-50] energy per atom = -6.672862262162753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0