element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_64_cdef_g Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0872', '1.1380403', '0.99722687', '0.80695955', '0.38246013', '0.33281708', '0.38665552', '0.67313992', '0.13368165', '0.59041421'] 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 0.25 0. ] [0.80695955 0. 0. ] [0.25 0.38246013 0.25 ] [0. 0.33281708 0.38665552] [0.67313992 0.13368165 0.59041421]] spacegroup = 64 cell = [[9.0872, 0, 0], [0, 10.3416, 0], [0, 0, 9.062]] ========================================= Step Time Energy fmax BFGS: 0 15:07:06 -364.057386 0.872294 BFGS: 1 15:07:06 -364.173010 0.521150 BFGS: 2 15:07:06 -364.233512 0.175558 BFGS: 3 15:07:06 -364.242355 0.133864 BFGS: 4 15:07:06 -364.246210 0.108119 BFGS: 5 15:07:06 -364.247837 0.097232 BFGS: 6 15:07:06 -364.253295 0.101760 BFGS: 7 15:07:06 -364.258446 0.108599 BFGS: 8 15:07:06 -364.262277 0.075161 BFGS: 9 15:07:06 -364.263667 0.071433 BFGS: 10 15:07:06 -364.264607 0.068665 BFGS: 11 15:07:06 -364.265611 0.065519 BFGS: 12 15:07:07 -364.266386 0.062559 BFGS: 13 15:07:07 -364.266810 0.060431 BFGS: 14 15:07:07 -364.267135 0.058426 BFGS: 15 15:07:07 -364.267727 0.054159 BFGS: 16 15:07:07 -364.268959 0.073124 BFGS: 17 15:07:07 -364.271181 0.093491 BFGS: 18 15:07:07 -364.273638 0.081774 BFGS: 19 15:07:07 -364.276016 0.080362 BFGS: 20 15:07:07 -364.278002 0.070902 BFGS: 21 15:07:07 -364.279275 0.049840 BFGS: 22 15:07:07 -364.280806 0.062425 BFGS: 23 15:07:07 -364.281771 0.042077 BFGS: 24 15:07:07 -364.282199 0.041463 BFGS: 25 15:07:07 -364.282383 0.045401 BFGS: 26 15:07:07 -364.282654 0.049032 BFGS: 27 15:07:07 -364.283248 0.052404 BFGS: 28 15:07:07 -364.284368 0.068199 BFGS: 29 15:07:07 -364.285775 0.064694 BFGS: 30 15:07:07 -364.286652 0.032343 BFGS: 31 15:07:07 -364.286895 0.027521 BFGS: 32 15:07:07 -364.286935 0.026391 BFGS: 33 15:07:07 -364.286973 0.025313 BFGS: 34 15:07:07 -364.287087 0.022592 BFGS: 35 15:07:07 -364.287323 0.022693 BFGS: 36 15:07:07 -364.287774 0.029252 BFGS: 37 15:07:08 -364.288304 0.025371 BFGS: 38 15:07:08 -364.288609 0.011269 BFGS: 39 15:07:08 -364.288672 0.001741 BFGS: 40 15:07:08 -364.288676 0.000183 BFGS: 41 15:07:08 -364.288676 0.000036 BFGS: 42 15:07:08 -364.288676 0.000005 BFGS: 43 15:07:08 -364.288676 0.000001 BFGS: 44 15:07:08 -364.288676 0.000000 BFGS: 45 15:07:08 -364.288676 0.000000 BFGS: 46 15:07:08 -364.288676 0.000000 Minimization converged after 46 steps. Maximum force component: 1.1545452530212915e-09 eV/Angstrom Maximum stress component: 2.1360032780242624e-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 2.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 2.63273965e-36] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [7.98641061e-01 8.58840431e-17 1.85141879e-37] [2.01358939e-01 5.00000000e-01 5.00000000e-01] [2.98641061e-01 5.00000000e-01 6.23012084e-37] [7.01358939e-01 8.58840431e-17 5.00000000e-01] [2.01358939e-01 8.58840431e-17 0.00000000e+00] [7.98641061e-01 5.00000000e-01 5.00000000e-01] [7.01358939e-01 5.00000000e-01 5.64237311e-37] [2.98641061e-01 8.58840431e-17 5.00000000e-01] [2.50000000e-01 3.80623152e-01 2.50000000e-01] [7.50000000e-01 1.19376848e-01 7.50000000e-01] [7.50000000e-01 8.80623152e-01 2.50000000e-01] [2.50000000e-01 6.19376848e-01 7.50000000e-01] [7.50000000e-01 6.19376848e-01 7.50000000e-01] [2.50000000e-01 8.80623152e-01 2.50000000e-01] [2.50000000e-01 1.19376848e-01 7.50000000e-01] [7.50000000e-01 3.80623152e-01 2.50000000e-01] [1.00000000e+00 3.42519487e-01 3.92543666e-01] [1.00000000e+00 1.57480513e-01 8.92543666e-01] [1.00000000e+00 8.42519487e-01 1.07456334e-01] [1.00000000e+00 6.57480513e-01 6.07456334e-01] [5.00000000e-01 8.42519487e-01 3.92543666e-01] [5.00000000e-01 6.57480513e-01 8.92543666e-01] [5.00000000e-01 3.42519487e-01 1.07456334e-01] [5.00000000e-01 1.57480513e-01 6.07456334e-01] [6.76141819e-01 1.32444632e-01 5.89587992e-01] [3.23858181e-01 3.67555368e-01 8.95879916e-02] [3.23858181e-01 6.32444632e-01 9.10412008e-01] [6.76141819e-01 8.67555368e-01 4.10412008e-01] [1.76141819e-01 6.32444632e-01 5.89587992e-01] [8.23858181e-01 8.67555368e-01 8.95879916e-02] [8.23858181e-01 1.32444632e-01 9.10412008e-01] [1.76141819e-01 3.67555368e-01 4.10412008e-01] [3.23858181e-01 8.67555368e-01 4.10412008e-01] [6.76141819e-01 6.32444632e-01 9.10412008e-01] [6.76141819e-01 3.67555368e-01 8.95879916e-02] [3.23858181e-01 1.32444632e-01 5.89587992e-01] [8.23858181e-01 3.67555368e-01 4.10412008e-01] [1.76141819e-01 1.32444632e-01 9.10412008e-01] [1.76141819e-01 8.67555368e-01 8.95879916e-02] [8.23858181e-01 6.32444632e-01 5.89587992e-01]] cellpar = Cell([[8.99746979684502, 9.07444006749717e-37, 0.0], [-8.70714825749753e-37, 10.375327510496847, 0.0], [0.0, 0.0, 9.101350787234898]]) forces = [[-3.88158322e-31 5.11543141e-31 -2.24365619e-31] [ 0.00000000e+00 0.00000000e+00 1.79492496e-30] [ 1.77443804e-30 -1.02308628e-30 -1.79492496e-30] [-1.77443804e-30 2.04617256e-30 8.97462478e-31] [-4.43609511e-31 -5.11543141e-31 -6.73096858e-31] [ 1.77443804e-30 1.78961775e-67 1.79492496e-30] [-8.87219021e-31 -3.06925884e-30 8.97462478e-31] [ 1.33082853e-30 -1.53462942e-30 -8.97462478e-31] [ 3.76732864e-10 3.79955684e-47 2.24365619e-31] [-3.76732864e-10 -3.79955684e-47 0.00000000e+00] [ 3.76732864e-10 3.79955684e-47 0.00000000e+00] [-3.76732864e-10 -3.79955684e-47 0.00000000e+00] [-3.76732864e-10 -3.79955684e-47 -2.24365619e-31] [ 3.76732864e-10 1.27885785e-31 0.00000000e+00] [-3.76732864e-10 -3.79955684e-47 0.00000000e+00] [ 3.76732864e-10 3.79955684e-47 0.00000000e+00] [ 4.43609511e-31 4.73133390e-10 0.00000000e+00] [ 3.97061449e-47 -4.73133390e-10 8.97462478e-31] [ 4.43609511e-31 4.73133390e-10 0.00000000e+00] [-3.32707133e-31 -4.73133390e-10 8.97462478e-31] [-4.43609511e-31 -4.73133390e-10 0.00000000e+00] [-3.97061449e-47 4.73133390e-10 -8.97462478e-31] [-2.21804755e-31 -4.73133390e-10 2.24365619e-31] [ 4.43609511e-31 4.73133390e-10 -8.97462478e-31] [ 2.51684128e-47 -2.99903617e-10 3.33236899e-10] [-2.77255944e-31 2.99903617e-10 3.33236899e-10] [ 2.21804755e-31 -2.99903617e-10 -3.33236899e-10] [-2.51684128e-47 2.99903617e-10 -3.33236899e-10] [ 2.51684128e-47 -2.99903617e-10 3.33236899e-10] [-2.51684128e-47 2.99903617e-10 3.33236899e-10] [ 2.51684128e-47 -2.99903617e-10 -3.33236899e-10] [-2.51684128e-47 2.99903617e-10 -3.33236899e-10] [ 1.15454525e-09 7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 -7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 -7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 -7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 -7.83195901e-10 1.09041398e-09] [-1.15454525e-09 -7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 -7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 -7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 7.83195901e-10 1.09041398e-09] [ 1.15454525e-09 -7.83195901e-10 -1.09041398e-09] [-1.15454525e-09 7.83195901e-10 -1.09041398e-09]] stress = [-6.85594730e-12 2.13600328e-11 -1.22195936e-11 0.00000000e+00 0.00000000e+00 -2.11260464e-33] energy per atom = -7.5893474111138834 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0