element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 16:54:34 -350.667808 1.8667 BFGS: 1 16:54:34 -351.120518 0.8750 BFGS: 2 16:54:34 -351.248453 0.3457 BFGS: 3 16:54:34 -351.285594 0.3038 BFGS: 4 16:54:34 -351.324721 0.3017 BFGS: 5 16:54:35 -351.329600 0.2855 BFGS: 6 16:54:35 -351.334138 0.2644 BFGS: 7 16:54:35 -351.338875 0.2439 BFGS: 8 16:54:35 -351.346602 0.2142 BFGS: 9 16:54:35 -351.356843 0.1789 BFGS: 10 16:54:36 -351.367301 0.1636 BFGS: 11 16:54:36 -351.377857 0.1570 BFGS: 12 16:54:36 -351.387906 0.1646 BFGS: 13 16:54:36 -351.396843 0.1575 BFGS: 14 16:54:36 -351.404179 0.1345 BFGS: 15 16:54:36 -351.409539 0.1350 BFGS: 16 16:54:36 -351.412321 0.1408 BFGS: 17 16:54:36 -351.413702 0.1384 BFGS: 18 16:54:36 -351.415256 0.1293 BFGS: 19 16:54:36 -351.416255 0.1207 BFGS: 20 16:54:37 -351.418071 0.1053 BFGS: 21 16:54:37 -351.421418 0.0872 BFGS: 22 16:54:37 -351.426185 0.1167 BFGS: 23 16:54:37 -351.430818 0.1173 BFGS: 24 16:54:37 -351.434953 0.0925 BFGS: 25 16:54:38 -351.437578 0.0458 BFGS: 26 16:54:38 -351.437885 0.0418 BFGS: 27 16:54:38 -351.437991 0.0408 BFGS: 28 16:54:38 -351.438102 0.0404 BFGS: 29 16:54:38 -351.438366 0.0398 BFGS: 30 16:54:39 -351.438988 0.0477 BFGS: 31 16:54:39 -351.440368 0.0725 BFGS: 32 16:54:39 -351.442115 0.0826 BFGS: 33 16:54:39 -351.443723 0.0783 BFGS: 34 16:54:39 -351.445160 0.0647 BFGS: 35 16:54:39 -351.446284 0.0440 BFGS: 36 16:54:39 -351.446924 0.0166 BFGS: 37 16:54:39 -351.447001 0.0022 BFGS: 38 16:54:39 -351.447003 0.0006 BFGS: 39 16:54:39 -351.447004 0.0000 BFGS: 40 16:54:40 -351.447004 0.0000 BFGS: 41 16:54:40 -351.447004 0.0000 BFGS: 42 16:54:40 -351.447004 0.0000 BFGS: 43 16:54:40 -351.447004 0.0000 BFGS: 44 16:54:40 -351.447004 0.0000 BFGS: 45 16:54:40 -351.447004 0.0000 Minimization converged after 45 steps. Maximum force component: 5.8034274258769985e-09 eV/Angstrom Maximum stress component: 8.580033068072529e-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 = [[2.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 4.71168476e-33 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 4.71908672e-33 7.50000000e-01] [2.27906069e-01 4.70209578e-37 0.00000000e+00] [2.72093931e-01 5.00000000e-01 0.00000000e+00] [7.72093931e-01 3.01959237e-37 7.08226737e-37] [7.27906069e-01 5.00000000e-01 1.64569209e-37] [7.72093931e-01 5.00000000e-01 5.00000000e-01] [7.27906069e-01 3.19737977e-36 5.00000000e-01] [2.27906069e-01 5.00000000e-01 5.00000000e-01] [2.72093931e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.18793501e-01] [5.00000000e-01 5.00000000e-01 6.18793501e-01] [1.00000000e+00 0.00000000e+00 3.81206499e-01] [5.00000000e-01 5.00000000e-01 3.81206499e-01] [1.00000000e+00 5.00000000e-01 8.81206499e-01] [5.00000000e-01 0.00000000e+00 8.81206499e-01] [1.00000000e+00 5.00000000e-01 1.18793501e-01] [5.00000000e-01 0.00000000e+00 1.18793501e-01] [2.50000000e-01 2.50000000e-01 6.23913054e-01] [7.50000000e-01 2.50000000e-01 3.76086946e-01] [7.50000000e-01 2.50000000e-01 8.76086946e-01] [2.50000000e-01 2.50000000e-01 1.23913054e-01] [7.50000000e-01 7.50000000e-01 6.23913054e-01] [2.50000000e-01 7.50000000e-01 3.76086946e-01] [2.50000000e-01 7.50000000e-01 8.76086946e-01] [7.50000000e-01 7.50000000e-01 1.23913054e-01] [6.94350059e-01 6.36193682e-02 8.77235506e-01] [8.05649941e-01 4.36380632e-01 8.77235506e-01] [3.05649941e-01 6.36193682e-02 1.22764494e-01] [1.94350059e-01 4.36380632e-01 1.22764494e-01] [3.05649941e-01 4.36380632e-01 6.22764494e-01] [1.94350059e-01 6.36193682e-02 6.22764494e-01] [6.94350059e-01 4.36380632e-01 3.77235506e-01] [8.05649941e-01 6.36193682e-02 3.77235506e-01] [1.94350059e-01 5.63619368e-01 8.77235506e-01] [3.05649941e-01 9.36380632e-01 8.77235506e-01] [8.05649941e-01 5.63619368e-01 1.22764494e-01] [6.94350059e-01 9.36380632e-01 1.22764494e-01] [8.05649941e-01 9.36380632e-01 6.22764494e-01] [6.94350059e-01 5.63619368e-01 6.22764494e-01] [1.94350059e-01 9.36380632e-01 3.77235506e-01] [3.05649941e-01 5.63619368e-01 3.77235506e-01]] cellpar = Cell([7.995048774650412, 8.38987547794121, 11.40555310525784]) forces = [[-2.56221120e-30 0.00000000e+00 -2.24934874e-30] [ 0.00000000e+00 0.00000000e+00 -4.49869747e-30] [-1.10864908e-30 -8.27305596e-31 0.00000000e+00] [-3.94186338e-31 -8.27305596e-31 0.00000000e+00] [ 0.00000000e+00 3.61946198e-31 -4.49869747e-30] [-3.94186338e-31 7.23892396e-31 -2.24934874e-30] [ 3.94186338e-31 -7.75598996e-31 -4.49869747e-30] [ 1.18255902e-30 -6.20479197e-31 -1.40584296e-31] [ 5.74171911e-10 -4.13652798e-31 -1.12467437e-30] [-5.74171911e-10 1.65461119e-30 -2.24934874e-30] [-5.74171911e-10 9.30718795e-31 -1.05438222e-30] [ 5.74171911e-10 0.00000000e+00 -2.24934874e-30] [-5.74171911e-10 4.13652798e-31 1.12467437e-30] [ 5.74171911e-10 -1.65461119e-30 2.24934874e-30] [ 5.74171911e-10 -8.27305596e-31 1.12467437e-30] [-5.74171911e-10 0.00000000e+00 2.24934874e-30] [ 0.00000000e+00 0.00000000e+00 -1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 -1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 -1.29467187e-10] [ 0.00000000e+00 0.00000000e+00 -1.29467187e-10] [ 1.37965218e-30 -1.24095839e-30 -1.54667755e-09] [-1.62601865e-30 -1.24095839e-30 1.54667755e-09] [-1.37965218e-30 8.27305596e-31 1.54667755e-09] [-2.36511803e-30 -8.27305596e-31 -1.54667755e-09] [-1.37965218e-30 0.00000000e+00 -1.54667755e-09] [-1.18255902e-30 -1.65461119e-30 1.54667755e-09] [-1.37965218e-30 1.86143759e-30 1.54667755e-09] [-2.71003108e-31 4.13652798e-31 -1.54667755e-09] [ 5.80342743e-09 2.55637013e-09 1.81689073e-10] [-5.80342743e-09 -2.55637013e-09 1.81689073e-10] [-5.80342743e-09 2.55637013e-09 -1.81689073e-10] [ 5.80342743e-09 -2.55637013e-09 -1.81689073e-10] [-5.80342743e-09 -2.55637013e-09 -1.81689073e-10] [ 5.80342743e-09 2.55637013e-09 -1.81689073e-10] [ 5.80342743e-09 -2.55637013e-09 1.81689073e-10] [-5.80342743e-09 2.55637013e-09 1.81689073e-10] [ 5.80342743e-09 2.55637013e-09 1.81689073e-10] [-5.80342743e-09 -2.55637013e-09 1.81689073e-10] [-5.80342743e-09 2.55637013e-09 -1.81689073e-10] [ 5.80342743e-09 -2.55637013e-09 -1.81689073e-10] [-5.80342743e-09 -2.55637013e-09 -1.81689073e-10] [ 5.80342743e-09 2.55637013e-09 -1.81689073e-10] [ 5.80342743e-09 -2.55637013e-09 1.81689073e-10] [-5.80342743e-09 2.55637013e-09 1.81689073e-10]] stress = [-8.58003307e-11 9.78398503e-12 1.09566203e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.321812578339755 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0