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 09:32:26 -302.668177 9.0630 BFGS: 1 09:32:26 -307.299949 3.2961 BFGS: 2 09:32:26 -307.864702 2.8084 BFGS: 3 09:32:26 -308.263648 1.0437 BFGS: 4 09:32:26 -308.512083 0.8935 BFGS: 5 09:32:26 -308.862639 0.9209 BFGS: 6 09:32:26 -309.026834 0.4164 BFGS: 7 09:32:26 -309.041421 0.4072 BFGS: 8 09:32:26 -309.056500 0.3642 BFGS: 9 09:32:26 -309.066074 0.3553 BFGS: 10 09:32:26 -309.083624 0.3435 BFGS: 11 09:32:26 -309.096080 0.3390 BFGS: 12 09:32:26 -309.117243 0.3325 BFGS: 13 09:32:26 -309.138735 0.3207 BFGS: 14 09:32:26 -309.160950 0.3076 BFGS: 15 09:32:26 -309.183550 0.3048 BFGS: 16 09:32:26 -309.209391 0.2866 BFGS: 17 09:32:26 -309.230246 0.2692 BFGS: 18 09:32:26 -309.251660 0.2221 BFGS: 19 09:32:26 -309.270363 0.1696 BFGS: 20 09:32:26 -309.291757 0.1126 BFGS: 21 09:32:26 -309.302722 0.1070 BFGS: 22 09:32:26 -309.306931 0.1309 BFGS: 23 09:32:27 -309.307369 0.1154 BFGS: 24 09:32:27 -309.308394 0.1084 BFGS: 25 09:32:27 -309.309021 0.1385 BFGS: 26 09:32:27 -309.310188 0.1569 BFGS: 27 09:32:27 -309.312504 0.1482 BFGS: 28 09:32:27 -309.316177 0.1207 BFGS: 29 09:32:27 -309.319962 0.0864 BFGS: 30 09:32:27 -309.323453 0.0574 BFGS: 31 09:32:27 -309.326444 0.0479 BFGS: 32 09:32:27 -309.328175 0.0344 BFGS: 33 09:32:27 -309.328832 0.0235 BFGS: 34 09:32:27 -309.329205 0.0110 BFGS: 35 09:32:27 -309.328897 0.0057 BFGS: 36 09:32:27 -309.328563 0.0037 BFGS: 37 09:32:27 -309.328463 0.0032 BFGS: 38 09:32:27 -309.328441 0.0031 BFGS: 39 09:32:27 -309.328426 0.0030 BFGS: 40 09:32:27 -309.328405 0.0028 BFGS: 41 09:32:27 -309.328378 0.0035 BFGS: 42 09:32:27 -309.328347 0.0056 BFGS: 43 09:32:27 -309.328333 0.0072 BFGS: 44 09:32:27 -309.328371 0.0062 BFGS: 45 09:32:27 -309.328443 0.0027 BFGS: 46 09:32:27 -309.328485 0.0004 BFGS: 47 09:32:28 -309.328492 0.0000 BFGS: 48 09:32:28 -309.328492 0.0000 BFGS: 49 09:32:28 -309.328491 0.0000 BFGS: 50 09:32:28 -309.328491 0.0000 BFGS: 51 09:32:28 -309.328491 0.0000 BFGS: 52 09:32:28 -309.328491 0.0000 Minimization converged after 52 steps. Maximum force component: 4.09806263977385e-09 eV/Angstrom Maximum stress component: 4.5117653025800943e-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 3.36631230e-33 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.34583518e-33 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 7.18567198e-37 0.00000000e+00] [2.69714788e-01 5.00000000e-01 1.10386264e-36] [7.69714788e-01 0.00000000e+00 5.69086203e-36] [7.30285212e-01 5.00000000e-01 0.00000000e+00] [7.69714788e-01 5.00000000e-01 5.00000000e-01] [7.30285212e-01 0.00000000e+00 5.00000000e-01] [2.30285212e-01 5.00000000e-01 5.00000000e-01] [2.69714788e-01 2.07559008e-35 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([7.832772718629367, 8.265694078433873, 11.32444349638662]) forces = [[-2.37272378e-27 4.17310906e-28 -2.85869144e-28] [ 7.90907927e-28 0.00000000e+00 2.85869144e-28] [-1.58181585e-27 6.25966360e-28 -2.85869144e-28] [-3.95453963e-28 0.00000000e+00 -1.71074816e-27] [-5.93180945e-28 0.00000000e+00 1.28641115e-27] [ 1.58181585e-27 -2.08655453e-28 -5.00271002e-28] [ 0.00000000e+00 0.00000000e+00 5.71738288e-28] [ 1.58181585e-27 7.04212155e-28 -2.85869144e-28] [ 7.81902511e-10 -6.52048291e-30 -7.14672860e-29] [-7.81902511e-10 0.00000000e+00 -7.14672860e-29] [-7.81902511e-10 6.52048291e-30 -7.14672860e-29] [ 7.81902511e-10 0.00000000e+00 -7.14672860e-29] [-7.81902511e-10 1.30409658e-29 0.00000000e+00] [ 7.81902511e-10 -1.30409658e-29 1.42934572e-28] [ 7.81902511e-10 -1.30409658e-29 0.00000000e+00] [-7.81902511e-10 1.30409658e-29 1.42934572e-28] [ 0.00000000e+00 0.00000000e+00 -9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 -9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 -9.90316748e-10] [ 0.00000000e+00 0.00000000e+00 -9.90316748e-10] [-2.02747393e-30 8.15060364e-31 4.00649399e-10] [ 1.73783480e-30 -1.63012073e-30 -4.00649399e-10] [-1.15855653e-30 -4.07530182e-31 -4.00649399e-10] [ 1.64128842e-30 -3.26024146e-30 4.00649399e-10] [ 3.86185511e-31 -1.01882546e-30 4.00649399e-10] [ 0.00000000e+00 0.00000000e+00 -4.00649399e-10] [-1.93092756e-31 -3.05647637e-30 -4.00649399e-10] [ 0.00000000e+00 0.00000000e+00 4.00649399e-10] [ 1.35096039e-09 1.84631545e-09 -4.09806264e-09] [-1.35096039e-09 -1.84631545e-09 -4.09806264e-09] [-1.35096039e-09 1.84631545e-09 4.09806264e-09] [ 1.35096039e-09 -1.84631545e-09 4.09806264e-09] [-1.35096039e-09 -1.84631545e-09 4.09806264e-09] [ 1.35096039e-09 1.84631545e-09 4.09806264e-09] [ 1.35096039e-09 -1.84631545e-09 -4.09806264e-09] [-1.35096039e-09 1.84631545e-09 -4.09806264e-09] [ 1.35096039e-09 1.84631545e-09 -4.09806264e-09] [-1.35096039e-09 -1.84631545e-09 -4.09806264e-09] [-1.35096039e-09 1.84631545e-09 4.09806264e-09] [ 1.35096039e-09 -1.84631545e-09 4.09806264e-09] [-1.35096039e-09 -1.84631545e-09 4.09806264e-09] [ 1.35096039e-09 1.84631545e-09 4.09806264e-09] [ 1.35096039e-09 -1.84631545e-09 -4.09806264e-09] [-1.35096039e-09 1.84631545e-09 -4.09806264e-09]] stress = [-5.55080279e-12 4.01623503e-11 4.51176530e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.34833046832895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0