element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 15:07:09 -302.668177 9.062976 BFGS: 1 15:07:10 -307.299949 3.296086 BFGS: 2 15:07:10 -307.864702 2.808388 BFGS: 3 15:07:11 -308.263648 1.043724 BFGS: 4 15:07:11 -308.512083 0.893469 BFGS: 5 15:07:12 -308.862639 0.920914 BFGS: 6 15:07:12 -309.026834 0.416398 BFGS: 7 15:07:12 -309.041421 0.407242 BFGS: 8 15:07:12 -309.056500 0.364249 BFGS: 9 15:07:12 -309.066074 0.355312 BFGS: 10 15:07:13 -309.083624 0.343517 BFGS: 11 15:07:13 -309.096080 0.338978 BFGS: 12 15:07:13 -309.117243 0.332525 BFGS: 13 15:07:14 -309.138735 0.320696 BFGS: 14 15:07:14 -309.160950 0.307648 BFGS: 15 15:07:14 -309.183550 0.304792 BFGS: 16 15:07:14 -309.209391 0.286584 BFGS: 17 15:07:14 -309.230246 0.269242 BFGS: 18 15:07:14 -309.251660 0.222117 BFGS: 19 15:07:14 -309.270363 0.169630 BFGS: 20 15:07:14 -309.291757 0.112649 BFGS: 21 15:07:14 -309.302722 0.107033 BFGS: 22 15:07:14 -309.306931 0.130917 BFGS: 23 15:07:14 -309.307369 0.115414 BFGS: 24 15:07:14 -309.308394 0.108441 BFGS: 25 15:07:15 -309.309021 0.138480 BFGS: 26 15:07:15 -309.310188 0.156869 BFGS: 27 15:07:15 -309.312504 0.148152 BFGS: 28 15:07:15 -309.316177 0.120658 BFGS: 29 15:07:15 -309.319962 0.086427 BFGS: 30 15:07:15 -309.323453 0.057407 BFGS: 31 15:07:15 -309.326444 0.047893 BFGS: 32 15:07:15 -309.328175 0.034381 BFGS: 33 15:07:15 -309.328832 0.023488 BFGS: 34 15:07:15 -309.329205 0.011012 BFGS: 35 15:07:16 -309.328897 0.005656 BFGS: 36 15:07:16 -309.328563 0.003661 BFGS: 37 15:07:17 -309.328463 0.003151 BFGS: 38 15:07:17 -309.328441 0.003050 BFGS: 39 15:07:17 -309.328426 0.002981 BFGS: 40 15:07:17 -309.328405 0.002849 BFGS: 41 15:07:18 -309.328378 0.003493 BFGS: 42 15:07:18 -309.328347 0.005619 BFGS: 43 15:07:18 -309.328333 0.007206 BFGS: 44 15:07:18 -309.328371 0.006197 BFGS: 45 15:07:19 -309.328443 0.002723 BFGS: 46 15:07:19 -309.328485 0.000433 BFGS: 47 15:07:19 -309.328492 0.000016 BFGS: 48 15:07:19 -309.328492 0.000004 BFGS: 49 15:07:20 -309.328491 0.000001 BFGS: 50 15:07:20 -309.328491 0.000000 BFGS: 51 15:07:20 -309.328491 0.000000 BFGS: 52 15:07:20 -309.328491 0.000000 Minimization converged after 52 steps. Maximum force component: 4.121465077053546e-09 eV/Angstrom Maximum stress component: 4.3330728705653635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 3.85553824e-36 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.16059149e-35 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [2.30285212e-01 1.39075675e-36 0.00000000e+00] [2.69714788e-01 5.00000000e-01 0.00000000e+00] [7.69714788e-01 0.00000000e+00 0.00000000e+00] [7.30285212e-01 5.00000000e-01 2.11594723e-37] [7.69714788e-01 5.00000000e-01 5.00000000e-01] [7.30285212e-01 1.09908722e-36 5.00000000e-01] [2.30285212e-01 5.00000000e-01 5.00000000e-01] [2.69714788e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.19589602e-01] [5.00000000e-01 5.00000000e-01 6.19589602e-01] [1.00000000e+00 0.00000000e+00 3.80410398e-01] [5.00000000e-01 5.00000000e-01 3.80410398e-01] [1.00000000e+00 5.00000000e-01 8.80410398e-01] [5.00000000e-01 0.00000000e+00 8.80410398e-01] [1.00000000e+00 5.00000000e-01 1.19589602e-01] [5.00000000e-01 0.00000000e+00 1.19589602e-01] [2.50000000e-01 2.50000000e-01 6.24222548e-01] [7.50000000e-01 2.50000000e-01 3.75777452e-01] [7.50000000e-01 2.50000000e-01 8.75777452e-01] [2.50000000e-01 2.50000000e-01 1.24222548e-01] [7.50000000e-01 7.50000000e-01 6.24222548e-01] [2.50000000e-01 7.50000000e-01 3.75777452e-01] [2.50000000e-01 7.50000000e-01 8.75777452e-01] [7.50000000e-01 7.50000000e-01 1.24222548e-01] [6.90900407e-01 6.61492367e-02 8.73828476e-01] [8.09099593e-01 4.33850763e-01 8.73828476e-01] [3.09099593e-01 6.61492367e-02 1.26171524e-01] [1.90900407e-01 4.33850763e-01 1.26171524e-01] [3.09099593e-01 4.33850763e-01 6.26171524e-01] [1.90900407e-01 6.61492367e-02 6.26171524e-01] [6.90900407e-01 4.33850763e-01 3.73828476e-01] [8.09099593e-01 6.61492367e-02 3.73828476e-01] [1.90900407e-01 5.66149237e-01 8.73828476e-01] [3.09099593e-01 9.33850763e-01 8.73828476e-01] [8.09099593e-01 5.66149237e-01 1.26171524e-01] [6.90900407e-01 9.33850763e-01 1.26171524e-01] [8.09099593e-01 9.33850763e-01 6.26171524e-01] [6.90900407e-01 5.66149237e-01 6.26171524e-01] [1.90900407e-01 9.33850763e-01 3.73828476e-01] [3.09099593e-01 5.66149237e-01 3.73828476e-01]] cellpar = Cell([7.832772718629784, 8.265694078435715, 11.324443496390108]) forces = [[ 1.77954284e-27 -1.04327727e-28 0.00000000e+00] [ 8.89771418e-28 0.00000000e+00 -2.85869144e-28] [ 0.00000000e+00 1.04327727e-28 -1.42934572e-28] [ 1.18636189e-27 0.00000000e+00 2.85869144e-28] [ 7.90907927e-28 0.00000000e+00 3.57336430e-29] [ 1.18636189e-27 0.00000000e+00 0.00000000e+00] [-1.18636189e-27 0.00000000e+00 -3.57336430e-29] [ 7.90907927e-28 0.00000000e+00 -3.97536778e-28] [ 7.41880601e-10 0.00000000e+00 1.42934572e-28] [-7.41880601e-10 0.00000000e+00 0.00000000e+00] [-7.41880601e-10 0.00000000e+00 1.42934572e-28] [ 7.41880601e-10 0.00000000e+00 0.00000000e+00] [-7.41880601e-10 0.00000000e+00 -7.14672860e-29] [ 7.41880601e-10 0.00000000e+00 -7.14672860e-29] [ 7.41880601e-10 0.00000000e+00 -7.14672860e-29] [-7.41880601e-10 0.00000000e+00 -7.14672860e-29] [ 0.00000000e+00 0.00000000e+00 -9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 -9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 -9.96186736e-10] [ 0.00000000e+00 0.00000000e+00 -9.96186736e-10] [ 1.54474204e-30 -6.52048291e-30 3.99802917e-10] [ 1.93092756e-30 -3.26024146e-30 -3.99802917e-10] [ 2.12402031e-30 -9.78072437e-30 -3.99802917e-10] [ 0.00000000e+00 4.89036218e-30 3.99802917e-10] [-1.93092756e-30 1.63012073e-30 3.99802917e-10] [ 3.08948409e-30 1.83388582e-30 -3.99802917e-10] [ 6.75824644e-31 -3.26024146e-30 -3.99802917e-10] [ 3.86185511e-31 -3.26024146e-30 3.99802917e-10] [ 1.37692276e-09 1.83246637e-09 -4.12146508e-09] [-1.37692276e-09 -1.83246637e-09 -4.12146508e-09] [-1.37692276e-09 1.83246637e-09 4.12146508e-09] [ 1.37692276e-09 -1.83246637e-09 4.12146508e-09] [-1.37692276e-09 -1.83246637e-09 4.12146508e-09] [ 1.37692276e-09 1.83246637e-09 4.12146508e-09] [ 1.37692276e-09 -1.83246637e-09 -4.12146508e-09] [-1.37692276e-09 1.83246637e-09 -4.12146508e-09] [ 1.37692276e-09 1.83246637e-09 -4.12146508e-09] [-1.37692276e-09 -1.83246637e-09 -4.12146508e-09] [-1.37692276e-09 1.83246637e-09 4.12146508e-09] [ 1.37692276e-09 -1.83246637e-09 4.12146508e-09] [-1.37692276e-09 -1.83246637e-09 4.12146508e-09] [ 1.37692276e-09 1.83246637e-09 4.12146508e-09] [ 1.37692276e-09 -1.83246637e-09 -4.12146508e-09] [-1.37692276e-09 1.83246637e-09 -4.12146508e-09]] stress = [-8.27040760e-12 3.77284327e-11 4.33307287e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.348330468425728 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0