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 16:42:47 -364.057386 0.8723 BFGS: 1 16:42:47 -364.173010 0.5211 BFGS: 2 16:42:48 -364.233512 0.1756 BFGS: 3 16:42:49 -364.242355 0.1339 BFGS: 4 16:42:49 -364.246210 0.1081 BFGS: 5 16:42:50 -364.247837 0.0972 BFGS: 6 16:42:50 -364.253295 0.1018 BFGS: 7 16:42:51 -364.258446 0.1086 BFGS: 8 16:42:51 -364.262277 0.0752 BFGS: 9 16:42:51 -364.263667 0.0714 BFGS: 10 16:42:52 -364.264607 0.0687 BFGS: 11 16:42:52 -364.265611 0.0655 BFGS: 12 16:42:53 -364.266386 0.0626 BFGS: 13 16:42:53 -364.266810 0.0604 BFGS: 14 16:42:53 -364.267135 0.0584 BFGS: 15 16:42:53 -364.267727 0.0542 BFGS: 16 16:42:53 -364.268959 0.0731 BFGS: 17 16:42:54 -364.271181 0.0935 BFGS: 18 16:42:55 -364.273638 0.0818 BFGS: 19 16:42:55 -364.276016 0.0804 BFGS: 20 16:42:55 -364.278002 0.0709 BFGS: 21 16:42:55 -364.279275 0.0498 BFGS: 22 16:42:55 -364.280806 0.0624 BFGS: 23 16:42:56 -364.281771 0.0421 BFGS: 24 16:42:56 -364.282199 0.0415 BFGS: 25 16:42:57 -364.282383 0.0454 BFGS: 26 16:42:57 -364.282654 0.0490 BFGS: 27 16:42:57 -364.283248 0.0524 BFGS: 28 16:42:58 -364.284368 0.0682 BFGS: 29 16:42:59 -364.285775 0.0647 BFGS: 30 16:43:00 -364.286652 0.0323 BFGS: 31 16:43:00 -364.286895 0.0275 BFGS: 32 16:43:01 -364.286935 0.0264 BFGS: 33 16:43:01 -364.286973 0.0253 BFGS: 34 16:43:02 -364.287087 0.0226 BFGS: 35 16:43:02 -364.287323 0.0227 BFGS: 36 16:43:02 -364.287774 0.0293 BFGS: 37 16:43:03 -364.288304 0.0254 BFGS: 38 16:43:03 -364.288609 0.0113 BFGS: 39 16:43:03 -364.288672 0.0017 BFGS: 40 16:43:04 -364.288676 0.0002 BFGS: 41 16:43:04 -364.288676 0.0000 BFGS: 42 16:43:04 -364.288676 0.0000 BFGS: 43 16:43:04 -364.288676 0.0000 BFGS: 44 16:43:04 -364.288676 0.0000 BFGS: 45 16:43:05 -364.288676 0.0000 BFGS: 46 16:43:05 -364.288676 0.0000 Minimization converged after 46 steps. Maximum force component: 1.1545257199265318e-09 eV/Angstrom Maximum stress component: 2.1359036472511677e-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 2.88882741e-36] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 7.99434093e-37] [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 8.13391159e-36] [7.98641061e-01 8.58840431e-17 0.00000000e+00] [2.01358939e-01 5.00000000e-01 5.00000000e-01] [2.98641061e-01 5.00000000e-01 0.00000000e+00] [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 0.00000000e+00] [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, 6.825330349925516e-38, 0.0], [-5.302981827406237e-38, 10.375327510496842, 0.0], [0.0, 0.0, 9.101350787234901]]) forces = [[-2.21804755e-31 1.02308628e-30 4.48731239e-31] [-1.10902378e-31 -1.53462942e-30 1.12182810e-31] [ 2.21804755e-31 1.27885785e-30 -6.17005453e-31] [-4.43609511e-31 -1.53462942e-30 -4.48731239e-31] [ 1.04582876e-68 -2.04617256e-30 3.36548429e-31] [-3.32707133e-31 5.11543141e-31 -5.60914048e-32] [-5.22914381e-69 1.02308628e-30 -8.97462478e-31] [-5.22914381e-69 1.02308628e-30 -4.48731239e-31] [ 3.76728761e-10 1.02308628e-30 -5.94218320e-31] [-3.76728761e-10 2.04617256e-30 0.00000000e+00] [ 3.76728761e-10 2.85780147e-48 -8.97462478e-31] [-3.76728761e-10 2.04617256e-30 4.48731239e-31] [-3.76728761e-10 1.02308628e-30 -2.80457024e-31] [ 3.76728761e-10 2.85780147e-48 8.97462478e-31] [-3.76728761e-10 2.04617256e-30 0.00000000e+00] [ 3.76728761e-10 2.85780147e-48 4.48731239e-31] [ 4.43609511e-31 4.73129815e-10 -4.48731239e-31] [ 2.77255944e-31 -4.73129815e-10 0.00000000e+00] [-8.87219021e-31 4.73129815e-10 -2.24365619e-31] [ 1.27537734e-30 -4.73129815e-10 2.24365619e-31] [ 6.65414266e-31 -4.73129815e-10 -8.97462478e-31] [-2.41823577e-48 4.73129815e-10 3.50571280e-31] [-2.21804755e-31 -4.73129815e-10 -4.48731239e-31] [ 8.87219021e-31 4.73129815e-10 -1.57055934e-30] [-4.43609511e-31 -2.99906864e-10 3.33235001e-10] [ 8.87219021e-31 2.99906864e-10 3.33235001e-10] [ 1.53286790e-48 -2.99906864e-10 -3.33235001e-10] [-8.87219021e-31 2.99906864e-10 -3.33235001e-10] [-1.10902378e-30 -2.99906864e-10 3.33235001e-10] [ 8.87219021e-31 2.99906864e-10 3.33235001e-10] [ 1.53286790e-48 -2.99906864e-10 -3.33235001e-10] [-6.65414266e-31 2.99906864e-10 -3.33235001e-10] [ 1.15452572e-09 7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 -7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 -7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 -7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 -7.83164269e-10 1.09038782e-09] [-1.15452572e-09 -7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 -7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 -7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 7.83164269e-10 1.09038782e-09] [ 1.15452572e-09 -7.83164269e-10 -1.09038782e-09] [-1.15452572e-09 7.83164269e-10 -1.09038782e-09]] stress = [-6.85597081e-12 2.13590365e-11 -1.22191438e-11 0.00000000e+00 0.00000000e+00 1.05630232e-33] energy per atom = -7.58934741111388 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0