element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI12_122_d_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0585', '1.4508649', '0.91281159'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.91281159 0.25 0.125 ] [0. 0. 0. ]] spacegroup = 122 cell = [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]] ========================================= Step Time Energy fmax BFGS: 0 18:05:29 -79.286537 0.8773 BFGS: 1 18:05:29 -79.332427 0.8605 BFGS: 2 18:05:29 -79.492534 0.7173 BFGS: 3 18:05:29 -79.611227 0.5270 BFGS: 4 18:05:29 -79.690917 0.3572 BFGS: 5 18:05:29 -79.738876 0.1861 BFGS: 6 18:05:29 -79.752705 0.1593 BFGS: 7 18:05:29 -79.760364 0.1717 BFGS: 8 18:05:29 -79.793984 0.2045 BFGS: 9 18:05:29 -79.826635 0.2174 BFGS: 10 18:05:29 -79.857549 0.2055 BFGS: 11 18:05:29 -79.884420 0.1781 BFGS: 12 18:05:29 -79.896925 0.1467 BFGS: 13 18:05:29 -79.891229 0.1066 BFGS: 14 18:05:29 -79.892424 0.0893 BFGS: 15 18:05:29 -79.892186 0.0632 BFGS: 16 18:05:30 -79.892124 0.0584 BFGS: 17 18:05:30 -79.891946 0.0559 BFGS: 18 18:05:30 -79.892168 0.0654 BFGS: 19 18:05:30 -79.893094 0.0572 BFGS: 20 18:05:30 -79.894306 0.0283 BFGS: 21 18:05:30 -79.895205 0.0092 BFGS: 22 18:05:30 -79.895551 0.0013 BFGS: 23 18:05:30 -79.895614 0.0001 BFGS: 24 18:05:30 -79.895617 0.0000 BFGS: 25 18:05:30 -79.895616 0.0000 BFGS: 26 18:05:30 -79.895616 0.0000 Minimization converged after 26 steps. Maximum force component: 2.0763422833377577e-10 eV/Angstrom Maximum stress component: 1.1556891043066299e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[8.91854929e-01 2.50000000e-01 1.25000000e-01] [1.08145071e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 1.08145071e-01 8.75000000e-01] [7.50000000e-01 8.91854929e-01 8.75000000e-01] [6.08145071e-01 2.50000000e-01 6.25000000e-01] [3.91854929e-01 7.50000000e-01 6.25000000e-01] [7.50000000e-01 6.08145071e-01 3.75000000e-01] [2.50000000e-01 3.91854929e-01 3.75000000e-01] [0.00000000e+00 0.00000000e+00 8.08220326e-33] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[4.815379068436832, -1.242796185386355e-38, 5.17475470997872e-38], [-1.04355760506186e-37, 4.815379068436831, 8.099505340679694e-18], [-7.820106164543284e-38, 1.1700424284566312e-17, 7.148196011015947]]) forces = [[ 2.07634228e-10 5.69799644e-30 2.81946619e-30] [-2.07634228e-10 -1.89933215e-30 -2.11459964e-30] [-1.66191563e-30 -2.07634228e-10 -3.51356999e-28] [-4.49971383e-48 2.07634228e-10 3.48537533e-28] [-2.07634228e-10 -1.89933215e-30 -2.11459964e-30] [ 2.07634228e-10 5.69799644e-30 2.64324955e-30] [ 4.49971383e-48 -2.07634228e-10 -3.53471599e-28] [-3.32383125e-30 2.07634228e-10 3.51004566e-28] [ 7.71122003e-69 -1.15375091e-48 -7.04866547e-31] [ 2.37416518e-31 -6.12745827e-70 2.55135105e-69] [ 2.05805449e-68 -9.49666073e-31 -1.59734578e-48] [-7.71122003e-69 1.15375091e-48 7.04866547e-31]] stress = [ 9.91232537e-12 9.91232537e-12 -1.15568910e-10 3.11275653e-26 2.89449218e-48 -7.95400160e-64] energy per atom = -6.561954935231739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0