element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 13:53:58 -98.159393 1.379970 BFGS: 1 13:53:58 -98.259048 0.840804 BFGS: 2 13:53:58 -98.297657 0.796243 BFGS: 3 13:53:58 -98.386454 0.692104 BFGS: 4 13:53:58 -98.446867 0.602392 BFGS: 5 13:53:58 -98.490909 0.594491 BFGS: 6 13:53:58 -98.526467 0.655168 BFGS: 7 13:53:58 -98.557232 0.613788 BFGS: 8 13:53:58 -98.582968 0.464133 BFGS: 9 13:53:58 -98.600035 0.319540 BFGS: 10 13:53:58 -98.604824 0.323619 BFGS: 11 13:53:58 -98.610646 0.300380 BFGS: 12 13:53:58 -98.615292 0.256925 BFGS: 13 13:53:58 -98.622476 0.188682 BFGS: 14 13:53:58 -98.629741 0.193580 BFGS: 15 13:53:58 -98.635173 0.134315 BFGS: 16 13:53:58 -98.637178 0.114048 BFGS: 17 13:53:58 -98.637897 0.093090 BFGS: 18 13:53:58 -98.638863 0.080153 BFGS: 19 13:53:58 -98.640522 0.125560 BFGS: 20 13:53:58 -98.643164 0.174762 BFGS: 21 13:53:58 -98.646185 0.170033 BFGS: 22 13:53:58 -98.649056 0.105122 BFGS: 23 13:53:58 -98.650693 0.068887 BFGS: 24 13:53:58 -98.651471 0.080289 BFGS: 25 13:53:58 -98.652617 0.103019 BFGS: 26 13:53:58 -98.654932 0.126196 BFGS: 27 13:53:58 -98.657599 0.125235 BFGS: 28 13:53:58 -98.660529 0.102997 BFGS: 29 13:53:58 -98.663301 0.099989 BFGS: 30 13:53:58 -98.665080 0.115978 BFGS: 31 13:53:58 -98.666052 0.123577 BFGS: 32 13:53:58 -98.667104 0.122397 BFGS: 33 13:53:58 -98.668439 0.113078 BFGS: 34 13:53:58 -98.670248 0.095013 BFGS: 35 13:53:58 -98.672382 0.086012 BFGS: 36 13:53:58 -98.674928 0.052286 BFGS: 37 13:53:58 -98.675308 0.020750 BFGS: 38 13:53:58 -98.675356 0.003431 BFGS: 39 13:53:58 -98.675361 0.001240 BFGS: 40 13:53:58 -98.675362 0.000622 BFGS: 41 13:53:58 -98.675362 0.000144 BFGS: 42 13:53:58 -98.675362 0.000043 BFGS: 43 13:53:58 -98.675362 0.000011 BFGS: 44 13:53:58 -98.675362 0.000001 BFGS: 45 13:53:58 -98.675362 0.000000 BFGS: 46 13:53:58 -98.675362 0.000000 Minimization converged after 46 steps. Maximum force component: 3.1142778812608187e-09 eV/Angstrom Maximum stress component: 8.19188079572263e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.94886986e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.00016827e-35 5.00000000e-01 5.46383886e-35] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.38422245e-01 2.50000000e-01] [9.22383456e-16 1.61577755e-01 7.50000000e-01] [8.51093682e-01 2.72175317e-01 5.53306968e-01] [1.48906318e-01 2.72175317e-01 9.46693032e-01] [1.48906318e-01 7.27824683e-01 4.46693032e-01] [8.51093682e-01 7.27824683e-01 5.33069678e-02]] cellpar = Cell([[4.814419807994466, 7.620192273922411e-19, -0.12520612718828916], [9.340260024465235e-19, 4.806874619634491, -3.5010961765422776e-18], [-6.475612531322033, -6.4377270241354266e-18, 7.218139772415496]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.86704017e-28 1.98036210e-09 -1.44244985e-27] [-3.86704017e-28 -1.98036210e-09 1.44244985e-27] [-1.16364675e-09 -6.15469870e-10 -3.11427788e-09] [ 1.16364675e-09 -6.15469870e-10 3.11427788e-09] [ 1.16364675e-09 6.15469870e-10 3.11427788e-09] [-1.16364675e-09 6.15469870e-10 -3.11427788e-09]] stress = [-8.19188080e-11 -2.41374615e-11 3.68660180e-12 -3.60434692e-31 -4.68961706e-12 1.26625245e-29] energy per atom = -8.222946819974856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0