element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_33_2a_a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.097', '1.3947224', '1.0023936', '0.9872638', '0.45381962', '0.29653077', '0.84060886', '0.79860566', '0.45389665', '0.95649465', '0.37519346', '0.99958257'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.9872638 0.45381962 0.29653077] [0.84060886 0.79860566 0.45389665] [0.95649465 0.37519346 0.99958257]] spacegroup = 33 cell = [[5.097, 0, 0], [0, 7.1089, 0], [0, 0, 5.1092]] ========================================= Step Time Energy fmax BFGS: 0 11:52:40 -91.254894 0.779169 BFGS: 1 11:52:40 -91.309248 0.636795 BFGS: 2 11:52:40 -91.373611 0.231954 BFGS: 3 11:52:40 -91.376757 0.201142 BFGS: 4 11:52:40 -91.383394 0.134686 BFGS: 5 11:52:41 -91.387230 0.154801 BFGS: 6 11:52:41 -91.392683 0.149893 BFGS: 7 11:52:41 -91.396832 0.138056 BFGS: 8 11:52:41 -91.403696 0.232015 BFGS: 9 11:52:41 -91.412586 0.288316 BFGS: 10 11:52:41 -91.421034 0.220158 BFGS: 11 11:52:41 -91.426110 0.122526 BFGS: 12 11:52:41 -91.428161 0.089979 BFGS: 13 11:52:41 -91.429969 0.113615 BFGS: 14 11:52:41 -91.433321 0.159835 BFGS: 15 11:52:41 -91.436487 0.129362 BFGS: 16 11:52:41 -91.438262 0.073470 BFGS: 17 11:52:42 -91.438918 0.058779 BFGS: 18 11:52:42 -91.439331 0.050303 BFGS: 19 11:52:42 -91.439800 0.043461 BFGS: 20 11:52:42 -91.440167 0.030984 BFGS: 21 11:52:42 -91.440340 0.036357 BFGS: 22 11:52:42 -91.440419 0.038287 BFGS: 23 11:52:42 -91.440511 0.037605 BFGS: 24 11:52:42 -91.440689 0.032893 BFGS: 25 11:52:42 -91.441001 0.038968 BFGS: 26 11:52:42 -91.441420 0.038847 BFGS: 27 11:52:42 -91.441736 0.029212 BFGS: 28 11:52:42 -91.441839 0.012206 BFGS: 29 11:52:42 -91.441853 0.004240 BFGS: 30 11:52:43 -91.441854 0.004935 BFGS: 31 11:52:43 -91.441856 0.005364 BFGS: 32 11:52:43 -91.441859 0.005748 BFGS: 33 11:52:43 -91.441865 0.008195 BFGS: 34 11:52:43 -91.441874 0.009535 BFGS: 35 11:52:43 -91.441882 0.006458 BFGS: 36 11:52:43 -91.441884 0.001946 BFGS: 37 11:52:43 -91.441885 0.000157 BFGS: 38 11:52:43 -91.441885 0.000016 BFGS: 39 11:52:43 -91.441885 0.000003 BFGS: 40 11:52:43 -91.441885 0.000000 BFGS: 41 11:52:43 -91.441885 0.000000 BFGS: 42 11:52:43 -91.441885 0.000000 BFGS: 43 11:52:44 -91.441885 0.000000 Minimization converged after 43 steps. Maximum force component: 6.000847062315184e-09 eV/Angstrom Maximum stress component: 1.1391502484438008e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.98066452 0.44882345 0.30135923] [0.01933548 0.55117655 0.80135923] [0.48066452 0.05117655 0.30135923] [0.51933548 0.94882345 0.80135923] [0.85044858 0.80183288 0.44913117] [0.14955142 0.19816712 0.94913117] [0.35044858 0.69816712 0.44913117] [0.64955142 0.30183288 0.94913117] [0.94763571 0.37583414 0.99951959] [0.05236429 0.62416586 0.49951959] [0.44763571 0.12416586 0.99951959] [0.55236429 0.87583414 0.49951959]] cellpar = Cell([5.0328163295990755, 6.884010999025336, 5.036211095348962]) forces = [[-5.34545196e-10 -3.89668976e-09 -3.71971812e-09] [ 5.34545196e-10 3.89668976e-09 -3.71971812e-09] [-5.34545196e-10 3.89668976e-09 -3.71971812e-09] [ 5.34545196e-10 -3.89668976e-09 -3.71971812e-09] [ 6.00084706e-09 -4.68768568e-09 3.18243580e-10] [-6.00084706e-09 4.68768568e-09 3.18243580e-10] [ 6.00084706e-09 4.68768568e-09 3.18243580e-10] [-6.00084706e-09 -4.68768568e-09 3.18243580e-10] [ 3.46943516e-09 -2.60445439e-09 3.40147550e-09] [-3.46943516e-09 2.60445439e-09 3.40147550e-09] [ 3.46943516e-09 2.60445439e-09 3.40147550e-09] [-3.46943516e-09 -2.60445439e-09 3.40147550e-09]] stress = [-1.13915025e-10 -5.27233924e-11 4.77228244e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.620157058780123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0