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 15:16:47 -318.423993 1.486171 BFGS: 1 15:16:47 -318.958847 0.956091 BFGS: 2 15:16:47 -319.457546 0.614014 BFGS: 3 15:16:47 -319.596369 0.574503 BFGS: 4 15:16:47 -319.774786 0.490383 BFGS: 5 15:16:47 -319.925503 0.447884 BFGS: 6 15:16:47 -320.029784 0.359733 BFGS: 7 15:16:47 -320.073229 0.265699 BFGS: 8 15:16:47 -320.094500 0.262414 BFGS: 9 15:16:47 -320.126378 0.249530 BFGS: 10 15:16:47 -320.171553 0.289366 BFGS: 11 15:16:47 -320.208271 0.229730 BFGS: 12 15:16:47 -320.225376 0.106783 BFGS: 13 15:16:47 -320.231735 0.116203 BFGS: 14 15:16:47 -320.237693 0.135193 BFGS: 15 15:16:47 -320.246741 0.146231 BFGS: 16 15:16:47 -320.253840 0.134416 BFGS: 17 15:16:47 -320.256940 0.113278 BFGS: 18 15:16:47 -320.258279 0.099602 BFGS: 19 15:16:47 -320.260147 0.084836 BFGS: 20 15:16:47 -320.264214 0.115702 BFGS: 21 15:16:47 -320.271841 0.155990 BFGS: 22 15:16:47 -320.279436 0.150717 BFGS: 23 15:16:47 -320.286854 0.113817 BFGS: 24 15:16:47 -320.292796 0.080552 BFGS: 25 15:16:47 -320.295044 0.044685 BFGS: 26 15:16:47 -320.295593 0.024558 BFGS: 27 15:16:47 -320.295931 0.014343 BFGS: 28 15:16:47 -320.295976 0.009611 BFGS: 29 15:16:47 -320.295988 0.011564 BFGS: 30 15:16:47 -320.295994 0.012377 BFGS: 31 15:16:47 -320.296011 0.013973 BFGS: 32 15:16:47 -320.296049 0.015957 BFGS: 33 15:16:47 -320.296147 0.018696 BFGS: 34 15:16:47 -320.296359 0.022330 BFGS: 35 15:16:47 -320.296735 0.026558 BFGS: 36 15:16:47 -320.297146 0.020881 BFGS: 37 15:16:47 -320.297351 0.008073 BFGS: 38 15:16:47 -320.297387 0.001026 BFGS: 39 15:16:47 -320.297389 0.000071 BFGS: 40 15:16:47 -320.297389 0.000012 BFGS: 41 15:16:47 -320.297389 0.000001 BFGS: 42 15:16:47 -320.297389 0.000000 BFGS: 43 15:16:47 -320.297389 0.000000 Minimization converged after 43 steps. Maximum force component: 3.6792357216430828e-09 eV/Angstrom Maximum stress component: 5.5387696498765853e-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 1.25315442e-34 2.50000000e-01] [7.46026918e-01 3.25820150e-33 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 2.39870688e-33] [1.32173075e-01 6.32173075e-01 2.47866378e-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 0.00000000e+00] [6.32173075e-01 8.67826925e-01 9.21855978e-33] [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([[9.221193700227145, 1.396410708744052e-36, 1.5592306827311445e-38], [-7.11843698777524e-36, 9.221193700227142, 4.607597311802888e-18], [-2.6579116774512992e-36, 4.1207324620333236e-18, 8.189614822618138]]) forces = [[ 1.23411788e-10 -9.09279901e-31 -2.45664633e-49] [-1.23411788e-10 -4.54639951e-31 -4.35851627e-49] [ 6.39337431e-31 1.23411788e-10 6.32808663e-29] [-4.54639951e-31 -1.23411788e-10 -6.16657496e-29] [-1.23411788e-10 1.81855980e-30 -1.61511674e-30] [ 1.23411788e-10 1.21474112e-30 -6.05668778e-31] [-9.09279901e-31 -1.23411788e-10 -6.08581912e-29] [-4.54639951e-31 1.23411788e-10 6.00506328e-29] [ 7.60106370e-10 7.60106370e-10 3.79805932e-28] [-7.60106370e-10 -7.60106370e-10 -3.79402153e-28] [-7.60106370e-10 7.60106370e-10 3.78796484e-28] [ 7.60106370e-10 -7.60106370e-10 -3.79805932e-28] [-7.60106370e-10 -7.60106370e-10 -3.80159239e-28] [ 7.60106370e-10 7.60106370e-10 3.78998374e-28] [ 7.60106370e-10 -7.60106370e-10 -3.78998374e-28] [-7.60106370e-10 7.60106370e-10 3.79805932e-28] [ 3.67923572e-09 1.38989769e-10 -1.95107764e-09] [-3.67923572e-09 -1.38989769e-10 -1.95107764e-09] [-1.38989769e-10 3.67923572e-09 -1.95107764e-09] [ 1.38989769e-10 -3.67923572e-09 -1.95107764e-09] [-3.67923572e-09 1.38989769e-10 1.95107764e-09] [ 3.67923572e-09 -1.38989769e-10 1.95107764e-09] [ 1.38989769e-10 3.67923572e-09 1.95107764e-09] [-1.38989769e-10 -3.67923572e-09 1.95107764e-09] [-3.67923572e-09 -1.38989769e-10 1.95107764e-09] [ 3.67923572e-09 1.38989769e-10 1.95107764e-09] [ 1.38989769e-10 -3.67923572e-09 1.95107764e-09] [-1.38989769e-10 3.67923572e-09 1.95107764e-09] [ 3.67923572e-09 -1.38989769e-10 -1.95107764e-09] [-3.67923572e-09 1.38989769e-10 -1.95107764e-09] [-1.38989769e-10 -3.67923572e-09 -1.95107764e-09] [ 1.38989769e-10 3.67923572e-09 -1.95107764e-09] [-4.47706338e-10 -2.31281394e-09 -1.47452934e-09] [ 4.47706338e-10 2.31281394e-09 -1.47452934e-09] [ 2.31281394e-09 -4.47706338e-10 -1.47452934e-09] [-2.31281394e-09 4.47706338e-10 -1.47452934e-09] [ 4.47706338e-10 -2.31281394e-09 1.47452934e-09] [-4.47706338e-10 2.31281394e-09 1.47452934e-09] [-2.31281394e-09 -4.47706338e-10 1.47452934e-09] [ 2.31281394e-09 4.47706338e-10 1.47452934e-09] [ 4.47706338e-10 2.31281394e-09 1.47452934e-09] [-4.47706338e-10 -2.31281394e-09 1.47452934e-09] [-2.31281394e-09 4.47706338e-10 1.47452934e-09] [ 2.31281394e-09 -4.47706338e-10 1.47452934e-09] [-4.47706338e-10 2.31281394e-09 -1.47452934e-09] [ 4.47706338e-10 -2.31281394e-09 -1.47452934e-09] [ 2.31281394e-09 4.47706338e-10 -1.47452934e-09] [-2.31281394e-09 -4.47706338e-10 -1.47452934e-09]] stress = [-5.53876965e-11 -5.53876965e-11 1.87445927e-11 4.79978231e-27 -2.27743914e-47 -1.36384645e-62] energy per atom = -6.672862262162752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0