element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP9_154_c_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.9702', '1.1014647', '0.4688798', '0.85495687', '0.58553966', '0.11812695'] Parameter values for parameter set 1: ['5.0682', '1.0946293', '0.48489843', '0.41536476', '0.23922009', '0.80786585'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.58553966 0.73058279 0.78479362] [0.5311202 0. 0.66666667]] spacegroup = 154 cell = [[4.9702, 0, 0], [-2.4851, 4.3043194618894, 0], [0, 0, 5.4745]] ========================================= Step Time Energy fmax BFGS: 0 11:31:20 -59.264225 0.7916 BFGS: 1 11:31:20 -59.333978 0.6187 BFGS: 2 11:31:20 -59.504054 0.2498 BFGS: 3 11:31:20 -59.515780 0.2023 BFGS: 4 11:31:20 -59.533968 0.2026 BFGS: 5 11:31:20 -59.543302 0.1529 BFGS: 6 11:31:20 -59.551382 0.0247 BFGS: 7 11:31:20 -59.550924 0.0228 BFGS: 8 11:31:20 -59.550539 0.0283 BFGS: 9 11:31:20 -59.550132 0.0334 BFGS: 10 11:31:20 -59.550023 0.0332 BFGS: 11 11:31:21 -59.550482 0.0374 BFGS: 12 11:31:21 -59.551331 0.0404 BFGS: 13 11:31:21 -59.552197 0.0348 BFGS: 14 11:31:21 -59.552906 0.0268 BFGS: 15 11:31:21 -59.553026 0.0183 BFGS: 16 11:31:21 -59.552566 0.0068 BFGS: 17 11:31:21 -59.552250 0.0028 BFGS: 18 11:31:21 -59.552190 0.0036 BFGS: 19 11:31:21 -59.552178 0.0038 BFGS: 20 11:31:21 -59.552148 0.0040 BFGS: 21 11:31:21 -59.552117 0.0040 BFGS: 22 11:31:21 -59.552090 0.0034 BFGS: 23 11:31:21 -59.552102 0.0028 BFGS: 24 11:31:21 -59.552149 0.0012 BFGS: 25 11:31:21 -59.552181 0.0002 BFGS: 26 11:31:21 -59.552188 0.0000 BFGS: 27 11:31:21 -59.552188 0.0000 BFGS: 28 11:31:21 -59.552188 0.0000 BFGS: 29 11:31:21 -59.552188 0.0000 Minimization converged after 29 steps. Maximum force component: 1.9208153542290103e-09 eV/Angstrom Maximum stress component: 2.8976153992656616e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[5.76312683e-01 7.29601382e-01 7.89164570e-01] [2.70398618e-01 8.46711300e-01 4.55831237e-01] [1.53288700e-01 4.23687317e-01 1.22497903e-01] [7.29601382e-01 5.76312683e-01 2.10835430e-01] [8.46711300e-01 2.70398618e-01 5.44168763e-01] [4.23687317e-01 1.53288700e-01 8.77502097e-01] [5.31023850e-01 3.09518762e-16 6.66666667e-01] [1.81577088e-16 5.31023850e-01 3.33333333e-01] [4.68976150e-01 4.68976150e-01 4.10865055e-33]] cellpar = Cell([[4.891467466557403, 4.6593675412052555e-18, 3.4658810117144862e-40], [-2.4457337332787015, 4.23613508782382, -9.159841352419825e-38], [3.8183398758770716e-40, -1.0722169248772345e-38, 5.398207597954699]]) forces = [[ 1.41388506e-10 -1.63236270e-10 -9.88529084e-10] [ 7.06725034e-11 2.04064173e-10 -9.88529084e-10] [-2.12061009e-10 -4.08279032e-11 -9.88529084e-10] [-2.12061009e-10 4.08279032e-11 9.88529084e-10] [ 1.41388506e-10 1.63236270e-10 9.88529084e-10] [ 7.06725034e-11 -2.04064173e-10 9.88529084e-10] [-1.92081535e-09 -1.82967275e-27 7.09739155e-31] [ 9.60407677e-10 -1.66347489e-09 3.59695000e-47] [ 9.60407677e-10 1.66347489e-09 -3.58333994e-47]] stress = [ 2.26235098e-11 2.26235098e-11 2.89761540e-11 -7.26543872e-49 -4.87536022e-49 -1.18818042e-27] energy per atom = -6.520896647373622 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.41536476 0.23922009 0.80786585] [0.48489843 0. 0.66666667]] spacegroup = 154 cell = [[5.0682, 0, 0], [-2.5341, 4.3891899514603, 0], [0, 0, 5.5478]] ========================================= Step Time Energy fmax BFGS: 0 11:31:22 -59.184639 0.8513 BFGS: 1 11:31:22 -59.252555 0.6971 BFGS: 2 11:31:22 -59.418651 0.3451 BFGS: 3 11:31:22 -59.435495 0.2863 BFGS: 4 11:31:22 -59.441812 0.2631 BFGS: 5 11:31:22 -59.479346 0.1441 BFGS: 6 11:31:22 -59.499359 0.1246 BFGS: 7 11:31:22 -59.499050 0.0849 BFGS: 8 11:31:22 -59.498612 0.0693 BFGS: 9 11:31:22 -59.498676 0.0792 BFGS: 10 11:31:23 -59.500360 0.1480 BFGS: 11 11:31:23 -59.505382 0.2321 BFGS: 12 11:31:23 -59.514790 0.2664 BFGS: 13 11:31:23 -59.521444 0.2372 BFGS: 14 11:31:23 -59.536214 0.2101 BFGS: 15 11:31:23 -59.545126 0.1093 BFGS: 16 11:31:23 -59.545681 0.0486 BFGS: 17 11:31:23 -59.546121 0.0790 BFGS: 18 11:31:23 -59.539419 0.2934 BFGS: 19 11:31:23 -59.547818 0.0652 BFGS: 20 11:31:23 -59.548078 0.0597 BFGS: 21 11:31:23 -59.548970 0.0384 BFGS: 22 11:31:23 -59.549405 0.0484 BFGS: 23 11:31:23 -59.550427 0.0793 BFGS: 24 11:31:23 -59.550999 0.0881 BFGS: 25 11:31:23 -59.550979 0.0636 BFGS: 26 11:31:23 -59.550774 0.0322 BFGS: 27 11:31:23 -59.550839 0.0214 BFGS: 28 11:31:23 -59.551163 0.0189 BFGS: 29 11:31:23 -59.551759 0.0106 BFGS: 30 11:31:23 -59.552123 0.0039 BFGS: 31 11:31:23 -59.552196 0.0006 BFGS: 32 11:31:23 -59.552190 0.0000 BFGS: 33 11:31:23 -59.552188 0.0000 BFGS: 34 11:31:23 -59.552188 0.0000 BFGS: 35 11:31:23 -59.552188 0.0000 BFGS: 36 11:31:23 -59.552188 0.0000 BFGS: 37 11:31:23 -59.552188 0.0000 Minimization converged after 37 steps. Maximum force component: 2.746990992082164e-09 eV/Angstrom Maximum stress component: 6.902554171802484e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] basis = [[4.23687317e-01 2.70398618e-01 7.89164570e-01] [7.29601382e-01 1.53288700e-01 4.55831237e-01] [8.46711300e-01 5.76312683e-01 1.22497903e-01] [2.70398618e-01 4.23687317e-01 2.10835430e-01] [1.53288700e-01 7.29601382e-01 5.44168763e-01] [5.76312683e-01 8.46711300e-01 8.77502097e-01] [4.68976149e-01 5.05889714e-17 6.66666667e-01] [1.00000000e+00 4.68976149e-01 3.33333333e-01] [5.31023851e-01 5.31023851e-01 5.13581318e-32]] cellpar = Cell([[4.8914674662694635, 5.598116111590453e-18, 5.394996687059013e-40], [-2.4457337331347317, 4.236135087574459, 3.054078432378112e-40], [6.124913216756162e-40, 5.647590861579287e-38, 5.398207597476587]]) forces = [[ 7.23434629e-10 -2.47959524e-09 -8.74369592e-10] [ 1.78567515e-09 1.86631039e-09 -8.74369592e-10] [-2.50910978e-09 6.13284853e-10 -8.74369592e-10] [-2.50910978e-09 -6.13284853e-10 8.74369592e-10] [ 7.23434629e-10 2.47959524e-09 8.74369592e-10] [ 1.78567515e-09 -1.86631039e-09 8.74369592e-10] [-2.74699099e-09 -3.14383662e-27 -3.02976712e-49] [ 1.37349550e-09 -2.37896398e-09 -1.71513477e-49] [ 1.37349550e-09 2.37896398e-09 4.74490189e-49]] stress = [ 6.90255417e-11 6.90255417e-11 4.78377325e-11 -9.19919411e-32 -8.00539694e-48 3.68152272e-27] energy per atom = -6.520896647363801 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0