element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP12_60_d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1143', '1.2352283', '1.1008677', '0.8479227', '0.26915647', '0.61764058', '0.080012681'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.26915647 0.61764058 0.08001268] [0. 0.8479227 0.25 ]] spacegroup = 60 cell = [[4.1143, 0, 0], [0, 5.0821, 0], [0, 0, 4.5293]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -37.627534 9.7512 BFGS: 1 15:07:00 -39.285990 9.5254 BFGS: 2 15:07:00 -40.981400 9.2885 BFGS: 3 15:07:00 -42.700506 9.1511 BFGS: 4 15:07:00 -44.477389 9.2732 BFGS: 5 15:07:00 -46.450350 9.6186 BFGS: 6 15:07:00 -48.353865 9.7330 BFGS: 7 15:07:00 -50.658331 9.8837 BFGS: 8 15:07:00 -52.983801 9.6081 BFGS: 9 15:07:00 -54.825108 9.5833 BFGS: 10 15:07:00 -56.728167 10.1795 BFGS: 11 15:07:00 -59.465312 12.8842 BFGS: 12 15:07:00 -64.388867 29.5470 BFGS: 13 15:07:00 -68.645972 9.8387 BFGS: 14 15:07:00 -69.098768 2.4577 BFGS: 15 15:07:00 -69.251110 2.4163 BFGS: 16 15:07:00 -69.568696 2.2854 BFGS: 17 15:07:00 -69.855660 2.1508 BFGS: 18 15:07:01 -70.119260 2.0188 BFGS: 19 15:07:01 -70.362380 1.9153 BFGS: 20 15:07:01 -70.588354 1.8782 BFGS: 21 15:07:01 -70.794332 1.9655 BFGS: 22 15:07:01 -70.988612 2.3071 BFGS: 23 15:07:01 -71.188105 3.1987 BFGS: 24 15:07:01 -71.272210 4.1106 BFGS: 25 15:07:01 -71.698025 1.0015 BFGS: 26 15:07:01 -71.781067 0.8531 BFGS: 27 15:07:01 -71.820680 0.3333 BFGS: 28 15:07:01 -71.823724 0.3264 BFGS: 29 15:07:01 -71.826698 0.3384 BFGS: 30 15:07:01 -71.844704 0.3339 BFGS: 31 15:07:01 -71.859869 0.2878 BFGS: 32 15:07:01 -71.874016 0.2330 BFGS: 33 15:07:01 -71.887065 0.1651 BFGS: 34 15:07:01 -71.897736 0.1511 BFGS: 35 15:07:01 -71.906357 0.2021 BFGS: 36 15:07:01 -71.911947 0.2452 BFGS: 37 15:07:01 -71.915331 0.2496 BFGS: 38 15:07:01 -71.918375 0.2146 BFGS: 39 15:07:01 -71.923013 0.0861 BFGS: 40 15:07:01 -71.924773 0.0699 BFGS: 41 15:07:02 -71.925787 0.0978 BFGS: 42 15:07:02 -71.926645 0.0989 BFGS: 43 15:07:02 -71.927878 0.0751 BFGS: 44 15:07:02 -71.928617 0.0413 BFGS: 45 15:07:03 -71.928876 0.0293 BFGS: 46 15:07:03 -71.928928 0.0226 BFGS: 47 15:07:03 -71.928981 0.0185 BFGS: 48 15:07:03 -71.929011 0.0192 BFGS: 49 15:07:04 -71.929137 0.0165 BFGS: 50 15:07:04 -71.929156 0.0148 BFGS: 51 15:07:04 -71.929271 0.0136 BFGS: 52 15:07:04 -71.929304 0.0096 BFGS: 53 15:07:05 -71.929311 0.0029 BFGS: 54 15:07:05 -71.929312 0.0009 BFGS: 55 15:07:05 -71.929313 0.0007 BFGS: 56 15:07:05 -71.929314 0.0005 BFGS: 57 15:07:05 -71.929314 0.0004 BFGS: 58 15:07:05 -71.929314 0.0002 BFGS: 59 15:07:06 -71.929314 0.0000 BFGS: 60 15:07:06 -71.929314 0.0000 BFGS: 61 15:07:06 -71.929314 0.0000 BFGS: 62 15:07:06 -71.929314 0.0000 BFGS: 63 15:07:07 -71.929314 0.0000 Minimization converged after 63 steps. Maximum force component: 5.862766524392493e-09 eV/Angstrom Maximum stress component: 4.061461318899321e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.57229951e-01 6.21444570e-01 1.02648319e-01] [2.42770049e-01 8.78555430e-01 6.02648319e-01] [7.42770049e-01 6.21444570e-01 3.97351681e-01] [7.57229951e-01 8.78555430e-01 8.97351681e-01] [7.42770049e-01 3.78555430e-01 8.97351681e-01] [7.57229951e-01 1.21444570e-01 3.97351681e-01] [2.57229951e-01 3.78555430e-01 6.02648319e-01] [2.42770049e-01 1.21444570e-01 1.02648319e-01] [0.00000000e+00 7.93042562e-01 2.50000000e-01] [5.00000000e-01 7.06957438e-01 7.50000000e-01] [9.17130978e-33 2.06957438e-01 7.50000000e-01] [5.00000000e-01 2.93042562e-01 2.50000000e-01]] cellpar = Cell([[4.256168272968309, 2.9978703417869737e-35, 0.0], [1.0809146175900473e-35, 5.621577591925654, 0.0], [0.0, 0.0, 4.9321160344378265]]) forces = [[ 3.95397279e-09 -4.21208810e-10 5.86276652e-09] [-3.95397279e-09 4.21208810e-10 5.86276652e-09] [-3.95397279e-09 -4.21208810e-10 -5.86276652e-09] [ 3.95397279e-09 4.21208810e-10 -5.86276652e-09] [-3.95397279e-09 4.21208810e-10 -5.86276652e-09] [ 3.95397279e-09 -4.21208810e-10 -5.86276652e-09] [ 3.95397279e-09 4.21208810e-10 5.86276652e-09] [-3.95397279e-09 -4.21208810e-10 5.86276652e-09] [-1.37538545e-45 -7.15304973e-10 0.00000000e+00] [ 8.39381189e-31 7.15304973e-10 3.89075352e-30] [-4.19690595e-31 7.15304973e-10 1.55630141e-29] [-1.37538545e-45 -7.15304973e-10 -7.78150704e-30]] stress = [3.76169121e-10 4.06146132e-10 2.04671069e-10 0.00000000e+00 0.00000000e+00 6.39071274e-46] energy per atom = -5.898096385461321 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0