element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 16:23:58 -158.270609 0.617871 BFGS: 1 16:23:58 -158.312284 0.293893 BFGS: 2 16:23:58 -158.345563 0.296469 BFGS: 3 16:23:58 -158.372131 0.329806 BFGS: 4 16:23:58 -158.437688 0.551731 BFGS: 5 16:23:58 -158.495504 0.546608 BFGS: 6 16:23:58 -158.568699 0.418492 BFGS: 7 16:23:58 -158.631468 0.678317 BFGS: 8 16:23:58 -158.713363 0.936928 BFGS: 9 16:23:58 -158.820335 1.021825 BFGS: 10 16:23:58 -158.916935 0.907827 BFGS: 11 16:23:58 -159.008021 0.503611 BFGS: 12 16:23:58 -159.053841 0.170509 BFGS: 13 16:23:58 -159.054795 0.120343 BFGS: 14 16:23:58 -159.056401 0.161451 BFGS: 15 16:23:58 -159.060861 0.219025 BFGS: 16 16:23:58 -159.067996 0.198107 BFGS: 17 16:23:58 -159.075123 0.129071 BFGS: 18 16:23:58 -159.080770 0.139961 BFGS: 19 16:23:58 -159.087168 0.184765 BFGS: 20 16:23:58 -159.098466 0.351189 BFGS: 21 16:23:58 -159.111967 0.436961 BFGS: 22 16:23:58 -159.126862 0.461037 BFGS: 23 16:23:58 -159.141915 0.418987 BFGS: 24 16:23:58 -159.154613 0.318776 BFGS: 25 16:23:58 -159.161525 0.166842 BFGS: 26 16:23:58 -159.160986 0.032571 BFGS: 27 16:23:58 -159.160636 0.008239 BFGS: 28 16:23:59 -159.160753 0.001196 BFGS: 29 16:23:59 -159.160747 0.000189 BFGS: 30 16:23:59 -159.160811 0.000127 BFGS: 31 16:23:59 -159.160790 0.000008 BFGS: 32 16:23:59 -159.160790 0.000003 BFGS: 33 16:23:59 -159.160790 0.000000 BFGS: 34 16:23:59 -159.160790 0.000000 Minimization converged after 34 steps. Maximum force component: 7.70449629470208e-09 eV/Angstrom Maximum stress component: 2.6445718220451805e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.15111804 0.15111804 0.15111804] [0.34888196 0.84888196 0.65111804] [0.84888196 0.65111804 0.34888196] [0.65111804 0.34888196 0.84888196] [0.63895049 0.66057819 0.04472284] [0.86104951 0.33942181 0.54472284] [0.36104951 0.16057819 0.45527716] [0.13895049 0.83942181 0.95527716] [0.04472284 0.63895049 0.66057819] [0.54472284 0.86104951 0.33942181] [0.45527716 0.36104951 0.16057819] [0.95527716 0.13895049 0.83942181] [0.66057819 0.04472284 0.63895049] [0.33942181 0.54472284 0.86104951] [0.16057819 0.45527716 0.36104951] [0.83942181 0.95527716 0.13895049] [0.2812724 0.2812724 0.2812724 ] [0.2187276 0.7187276 0.7812724 ] [0.7187276 0.7812724 0.2187276 ] [0.7812724 0.2187276 0.7187276 ] [0.02082522 0.02082522 0.02082522] [0.47917478 0.97917478 0.52082522] [0.97917478 0.52082522 0.47917478] [0.52082522 0.47917478 0.97917478]] cellpar = Cell([6.980125612487961, 6.980125612487961, 6.980125612487961]) forces = [[ 3.93944435e-10 3.93944435e-10 3.93944435e-10] [-3.93944435e-10 -3.93944435e-10 3.93944435e-10] [-3.93944435e-10 3.93944435e-10 -3.93944435e-10] [ 3.93944435e-10 -3.93944435e-10 -3.93944435e-10] [-7.70449629e-09 -2.57412140e-09 -1.22112749e-09] [ 7.70449629e-09 2.57412140e-09 -1.22112749e-09] [ 7.70449629e-09 -2.57412140e-09 1.22112749e-09] [-7.70449629e-09 2.57412140e-09 1.22112749e-09] [-1.22112749e-09 -7.70449629e-09 -2.57412140e-09] [-1.22112749e-09 7.70449629e-09 2.57412140e-09] [ 1.22112749e-09 7.70449629e-09 -2.57412140e-09] [ 1.22112749e-09 -7.70449629e-09 2.57412140e-09] [-2.57412140e-09 -1.22112749e-09 -7.70449629e-09] [ 2.57412140e-09 -1.22112749e-09 7.70449629e-09] [-2.57412140e-09 1.22112749e-09 7.70449629e-09] [ 2.57412140e-09 1.22112749e-09 -7.70449629e-09] [ 9.32024091e-10 9.32024091e-10 9.32024091e-10] [-9.32024091e-10 -9.32024091e-10 9.32024091e-10] [-9.32024091e-10 9.32024091e-10 -9.32024091e-10] [ 9.32024091e-10 -9.32024091e-10 -9.32024091e-10] [ 1.58546132e-10 1.58546132e-10 1.58546132e-10] [-1.58546132e-10 -1.58546132e-10 1.58546132e-10] [-1.58546132e-10 1.58546132e-10 -1.58546132e-10] [ 1.58546132e-10 -1.58546132e-10 -1.58546132e-10]] stress = [-2.64457182e-10 -2.64457182e-10 -2.64457182e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.535686486125556 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0