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 17:06:40 -79.286537 0.877347 BFGS: 1 17:06:40 -79.332427 0.860504 BFGS: 2 17:06:41 -79.492534 0.717331 BFGS: 3 17:06:42 -79.611227 0.527026 BFGS: 4 17:06:42 -79.690917 0.357244 BFGS: 5 17:06:43 -79.738876 0.186064 BFGS: 6 17:06:44 -79.752705 0.159346 BFGS: 7 17:06:44 -79.760364 0.171702 BFGS: 8 17:06:45 -79.793984 0.204545 BFGS: 9 17:06:46 -79.826635 0.217400 BFGS: 10 17:06:46 -79.857549 0.205493 BFGS: 11 17:06:46 -79.884420 0.178125 BFGS: 12 17:06:46 -79.896925 0.146682 BFGS: 13 17:06:46 -79.891229 0.106552 BFGS: 14 17:06:47 -79.892424 0.089250 BFGS: 15 17:06:47 -79.892186 0.063233 BFGS: 16 17:06:47 -79.892124 0.058431 BFGS: 17 17:06:47 -79.891946 0.055912 BFGS: 18 17:06:47 -79.892168 0.065396 BFGS: 19 17:06:47 -79.893094 0.057178 BFGS: 20 17:06:47 -79.894306 0.028320 BFGS: 21 17:06:48 -79.895205 0.009174 BFGS: 22 17:06:48 -79.895551 0.001270 BFGS: 23 17:06:49 -79.895614 0.000090 BFGS: 24 17:06:49 -79.895617 0.000007 BFGS: 25 17:06:50 -79.895616 0.000000 BFGS: 26 17:06:50 -79.895616 0.000000 Minimization converged after 26 steps. Maximum force component: 2.0781673917319722e-10 eV/Angstrom Maximum stress component: 1.1551468413148343e-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] [2.38671571e-32 1.54578732e-33 0.00000000e+00] [5.00000000e-01 1.59981585e-33 7.50000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.07698653e-32 5.00000000e-01 2.50000000e-01]] cellpar = Cell([[4.8153790684367035, -6.859565400041642e-37, 5.900103220084496e-39], [-3.464139869900736e-37, 4.815379068436703, -1.0897825610361248e-17], [3.1280424658182976e-37, -1.552093686664516e-17, 7.148196011016595]]) forces = [[ 2.07816739e-10 -2.96037444e-47 2.54630050e-49] [-2.07816739e-10 -1.89933215e-30 -7.04866547e-31] [ 1.06837433e-30 -2.07816739e-10 4.68730208e-28] [-9.49666073e-31 2.07816739e-10 -4.67849125e-28] [-2.07816739e-10 -9.49666073e-31 -7.04866547e-31] [ 2.07816739e-10 1.18708259e-31 -1.40220932e-50] [-7.12249555e-31 -2.07816739e-10 4.69611291e-28] [-2.37416518e-31 2.07816739e-10 -4.65734525e-28] [ 1.89933215e-30 9.49666073e-31 -2.14921714e-48] [-9.49666073e-31 -1.89933215e-30 7.04866547e-31] [ 1.42449911e-30 9.49666073e-31 -2.14921714e-48] [-1.98836334e-30 -1.89933215e-30 4.29843429e-48]] stress = [ 9.89941553e-12 9.89941553e-12 -1.15514684e-10 -7.40378522e-28 -3.58091099e-34 -2.10948177e-65] energy per atom = -6.561954935231771 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0