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 15:15:56 -37.627534 9.751194 BFGS: 1 15:15:56 -39.285990 9.525438 BFGS: 2 15:15:56 -40.981400 9.288534 BFGS: 3 15:15:56 -42.700506 9.151054 BFGS: 4 15:15:56 -44.477389 9.273202 BFGS: 5 15:15:56 -46.450350 9.618570 BFGS: 6 15:15:56 -48.353865 9.732953 BFGS: 7 15:15:56 -50.658331 9.883720 BFGS: 8 15:15:56 -52.983801 9.608065 BFGS: 9 15:15:56 -54.825108 9.583342 BFGS: 10 15:15:56 -56.728167 10.179494 BFGS: 11 15:15:56 -59.465312 12.884231 BFGS: 12 15:15:56 -64.388867 29.547045 BFGS: 13 15:15:56 -68.645972 9.838696 BFGS: 14 15:15:56 -69.098768 2.457694 BFGS: 15 15:15:56 -69.251110 2.416338 BFGS: 16 15:15:57 -69.568696 2.285421 BFGS: 17 15:15:57 -69.855660 2.150829 BFGS: 18 15:15:57 -70.119260 2.018803 BFGS: 19 15:15:57 -70.362380 1.915274 BFGS: 20 15:15:57 -70.588354 1.878247 BFGS: 21 15:15:57 -70.794332 1.965516 BFGS: 22 15:15:57 -70.988612 2.307067 BFGS: 23 15:15:57 -71.188105 3.198688 BFGS: 24 15:15:57 -71.272210 4.110573 BFGS: 25 15:15:57 -71.698025 1.001461 BFGS: 26 15:15:57 -71.781067 0.853081 BFGS: 27 15:15:57 -71.820680 0.333266 BFGS: 28 15:15:57 -71.823724 0.326436 BFGS: 29 15:15:57 -71.826698 0.338419 BFGS: 30 15:15:57 -71.844704 0.333950 BFGS: 31 15:15:57 -71.859869 0.287796 BFGS: 32 15:15:57 -71.874016 0.233021 BFGS: 33 15:15:57 -71.887065 0.165062 BFGS: 34 15:15:57 -71.897736 0.151119 BFGS: 35 15:15:57 -71.906357 0.202102 BFGS: 36 15:15:57 -71.911947 0.245187 BFGS: 37 15:15:57 -71.915331 0.249595 BFGS: 38 15:15:57 -71.918375 0.214594 BFGS: 39 15:15:57 -71.923013 0.086135 BFGS: 40 15:15:57 -71.924773 0.069898 BFGS: 41 15:15:57 -71.925787 0.097824 BFGS: 42 15:15:57 -71.926645 0.098881 BFGS: 43 15:15:57 -71.927878 0.075079 BFGS: 44 15:15:58 -71.928617 0.041267 BFGS: 45 15:15:58 -71.928876 0.029272 BFGS: 46 15:15:58 -71.928928 0.022588 BFGS: 47 15:15:58 -71.928981 0.018460 BFGS: 48 15:15:58 -71.929011 0.019184 BFGS: 49 15:15:58 -71.929137 0.016466 BFGS: 50 15:15:58 -71.929156 0.014789 BFGS: 51 15:15:58 -71.929271 0.013609 BFGS: 52 15:15:58 -71.929304 0.009629 BFGS: 53 15:15:58 -71.929311 0.002907 BFGS: 54 15:15:58 -71.929312 0.000916 BFGS: 55 15:15:58 -71.929313 0.000678 BFGS: 56 15:15:58 -71.929314 0.000537 BFGS: 57 15:15:58 -71.929314 0.000358 BFGS: 58 15:15:58 -71.929314 0.000151 BFGS: 59 15:15:58 -71.929314 0.000023 BFGS: 60 15:15:58 -71.929314 0.000003 BFGS: 61 15:15:58 -71.929314 0.000001 BFGS: 62 15:15:58 -71.929314 0.000000 BFGS: 63 15:15:58 -71.929314 0.000000 Minimization converged after 63 steps. Maximum force component: 5.862712906612817e-09 eV/Angstrom Maximum stress component: 4.0618390994852624e-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] [6.83116501e-33 2.06957438e-01 7.50000000e-01] [5.00000000e-01 2.93042562e-01 2.50000000e-01]] cellpar = Cell([[4.256168272968331, 2.3781689095567363e-34, 0.0], [1.940699723421996e-34, 5.621577591925643, 0.0], [0.0, 0.0, 4.932116034437827]]) forces = [[ 3.95409766e-09 -4.21271723e-10 5.86271291e-09] [-3.95409766e-09 4.21271723e-10 5.86271291e-09] [-3.95409766e-09 -4.21271723e-10 -5.86271291e-09] [ 3.95409766e-09 4.21271723e-10 -5.86271291e-09] [-3.95409766e-09 4.21271723e-10 -5.86271291e-09] [ 3.95409766e-09 -4.21271723e-10 -5.86271291e-09] [ 3.95409766e-09 4.21271723e-10 5.86271291e-09] [-3.95409766e-09 -4.21271723e-10 5.86271291e-09] [-2.09845297e-30 -7.15082067e-10 -3.89075352e-30] [ 8.39381189e-31 7.15082067e-10 -7.78150704e-30] [ 2.46863011e-44 7.15082067e-10 3.89075352e-30] [-8.39381189e-31 -7.15082067e-10 7.78150704e-30]] stress = [ 3.76198666e-10 4.06183910e-10 2.04701790e-10 0.00000000e+00 0.00000000e+00 -6.59406813e-32] energy per atom = -5.898096385461376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0