element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP12_205_c_a Parameter names: ['a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4868', '0.34394406'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.34394406 0.34394406 0.34394406] [0. 0. 0. ]] spacegroup = 205 cell = [[4.4868, 0, 0], [0, 4.4868, 0], [0, 0, 4.4868]] ========================================= Step Time Energy fmax BFGS: 0 14:29:35 -40.382034 8.7761 BFGS: 1 14:29:35 -41.718297 8.6772 BFGS: 2 14:29:35 -43.051802 8.5772 BFGS: 3 14:29:35 -44.385916 8.4701 BFGS: 4 14:29:35 -45.718540 8.3604 BFGS: 5 14:29:35 -47.073850 8.2009 BFGS: 6 14:29:35 -48.395289 8.0989 BFGS: 7 14:29:35 -49.719538 7.9409 BFGS: 8 14:29:35 -51.028092 7.7605 BFGS: 9 14:29:36 -52.310449 7.5661 BFGS: 10 14:29:36 -53.566728 7.3799 BFGS: 11 14:29:36 -54.789753 7.1808 BFGS: 12 14:29:36 -55.970341 6.9699 BFGS: 13 14:29:36 -57.100153 6.7505 BFGS: 14 14:29:36 -58.179260 6.5586 BFGS: 15 14:29:36 -59.202051 6.3302 BFGS: 16 14:29:36 -60.169517 6.1180 BFGS: 17 14:29:36 -61.090271 5.9152 BFGS: 18 14:29:36 -61.969846 5.6945 BFGS: 19 14:29:36 -62.805257 5.3904 BFGS: 20 14:29:36 -63.575107 4.8868 BFGS: 21 14:29:36 -64.407573 6.8282 BFGS: 22 14:29:36 -65.360791 5.4554 BFGS: 23 14:29:36 -66.021036 3.3740 BFGS: 24 14:29:36 -66.406857 1.4602 BFGS: 25 14:29:36 -66.616609 1.1095 BFGS: 26 14:29:36 -66.722514 1.0100 BFGS: 27 14:29:36 -66.865230 0.8768 BFGS: 28 14:29:36 -66.991330 0.7703 BFGS: 29 14:29:36 -67.047633 0.3773 BFGS: 30 14:29:36 -67.061531 0.0638 BFGS: 31 14:29:36 -67.062584 0.0342 BFGS: 32 14:29:36 -66.993022 0.8804 BFGS: 33 14:29:37 -67.063139 0.0763 BFGS: 34 14:29:37 -67.063642 0.0172 BFGS: 35 14:29:37 -67.063642 0.0077 BFGS: 36 14:29:37 -67.063647 0.0047 BFGS: 37 14:29:37 -67.063648 0.0039 BFGS: 38 14:29:37 -67.063648 0.0038 BFGS: 39 14:29:37 -67.063649 0.0032 BFGS: 40 14:29:37 -67.063650 0.0026 BFGS: 41 14:29:37 -67.063651 0.0022 BFGS: 42 14:29:37 -67.063653 0.0023 BFGS: 43 14:29:37 -67.063655 0.0023 BFGS: 44 14:29:37 -67.063656 0.0035 BFGS: 45 14:29:37 -67.063654 0.0025 BFGS: 46 14:29:37 -67.063651 0.0007 BFGS: 47 14:29:37 -67.063651 0.0001 BFGS: 48 14:29:37 -67.063651 0.0000 BFGS: 49 14:29:37 -67.063651 0.0000 BFGS: 50 14:29:37 -67.063651 0.0000 Minimization converged after 50 steps. Maximum force component: 5.981722969539231e-10 eV/Angstrom Maximum stress component: 8.830948051800176e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.34879773 0.34879773 0.34879773] [0.15120227 0.65120227 0.84879773] [0.65120227 0.84879773 0.15120227] [0.84879773 0.15120227 0.65120227] [0.65120227 0.65120227 0.65120227] [0.84879773 0.34879773 0.15120227] [0.34879773 0.15120227 0.84879773] [0.15120227 0.84879773 0.34879773] [0. 0. 0. ] [0.5 0. 0.5 ] [0. 0.5 0.5 ] [0.5 0.5 0. ]] cellpar = Cell([[4.985472004556546, -9.632651740299216e-38, 0.0], [-1.5365936852627802e-36, 4.985472004556546, 0.0], [0.0, 0.0, 4.985472004556546]]) forces = [[-5.98172297e-10 -5.98172297e-10 -5.98172297e-10] [ 5.98172297e-10 5.98172297e-10 -5.98172297e-10] [ 5.98172297e-10 -5.98172297e-10 5.98172297e-10] [-5.98172297e-10 5.98172297e-10 5.98172297e-10] [ 5.98172297e-10 5.98172297e-10 5.98172297e-10] [-5.98172297e-10 -5.98172297e-10 5.98172297e-10] [-5.98172297e-10 5.98172297e-10 -5.98172297e-10] [ 5.98172297e-10 -5.98172297e-10 -5.98172297e-10] [ 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]] stress = [ 8.83094805e-10 8.83094805e-10 8.83094805e-10 0.00000000e+00 0.00000000e+00 -2.47708566e-62] energy per atom = -5.492624459004397 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0