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 15:34:13 -91.254894 0.7792 BFGS: 1 15:34:14 -91.309248 0.6368 BFGS: 2 15:34:14 -91.373611 0.2320 BFGS: 3 15:34:14 -91.376757 0.2011 BFGS: 4 15:34:14 -91.383394 0.1347 BFGS: 5 15:34:14 -91.387230 0.1548 BFGS: 6 15:34:14 -91.392683 0.1499 BFGS: 7 15:34:14 -91.396832 0.1381 BFGS: 8 15:34:14 -91.403696 0.2320 BFGS: 9 15:34:14 -91.412586 0.2883 BFGS: 10 15:34:14 -91.421034 0.2202 BFGS: 11 15:34:14 -91.426110 0.1225 BFGS: 12 15:34:14 -91.428161 0.0900 BFGS: 13 15:34:14 -91.429969 0.1136 BFGS: 14 15:34:14 -91.433321 0.1598 BFGS: 15 15:34:14 -91.436487 0.1294 BFGS: 16 15:34:14 -91.438262 0.0735 BFGS: 17 15:34:14 -91.438918 0.0588 BFGS: 18 15:34:14 -91.439331 0.0503 BFGS: 19 15:34:14 -91.439800 0.0435 BFGS: 20 15:34:14 -91.440167 0.0310 BFGS: 21 15:34:14 -91.440340 0.0364 BFGS: 22 15:34:14 -91.440419 0.0383 BFGS: 23 15:34:14 -91.440511 0.0376 BFGS: 24 15:34:14 -91.440689 0.0329 BFGS: 25 15:34:14 -91.441001 0.0390 BFGS: 26 15:34:14 -91.441420 0.0388 BFGS: 27 15:34:14 -91.441736 0.0292 BFGS: 28 15:34:14 -91.441839 0.0122 BFGS: 29 15:34:14 -91.441853 0.0042 BFGS: 30 15:34:14 -91.441854 0.0049 BFGS: 31 15:34:14 -91.441856 0.0054 BFGS: 32 15:34:14 -91.441859 0.0057 BFGS: 33 15:34:14 -91.441865 0.0082 BFGS: 34 15:34:14 -91.441874 0.0095 BFGS: 35 15:34:14 -91.441882 0.0065 BFGS: 36 15:34:14 -91.441884 0.0019 BFGS: 37 15:34:14 -91.441885 0.0002 BFGS: 38 15:34:14 -91.441885 0.0000 BFGS: 39 15:34:14 -91.441885 0.0000 BFGS: 40 15:34:14 -91.441885 0.0000 BFGS: 41 15:34:14 -91.441885 0.0000 BFGS: 42 15:34:14 -91.441885 0.0000 BFGS: 43 15:34:14 -91.441885 0.0000 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