element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_132_fil_n Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2344', '0.67521617', '0.26607133', '0.23651042', '0.0687953', '0.31384186'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0. 0.5 0. ] [0.26607133 0.26607133 0. ] [0.23651042 0. 0.25 ] [0.0687953 0.31384186 0. ]] spacegroup = 132 cell = [[8.2344, 0, 0], [0, 8.2344, 0], [0, 0, 5.56]] ========================================= Step Time Energy fmax BFGS: 0 15:07:01 -148.209982 13.4522 BFGS: 1 15:07:01 -154.028433 26.9298 BFGS: 2 15:07:01 -149.545062 38.3592 BFGS: 3 15:07:01 -151.433182 8.2201 BFGS: 4 15:07:01 -153.827033 5.7828 BFGS: 5 15:07:01 -154.769183 1.6578 BFGS: 6 15:07:01 -154.990707 3.1249 BFGS: 7 15:07:01 -154.924186 2.0773 BFGS: 8 15:07:01 -155.016368 2.8213 BFGS: 9 15:07:01 -153.689446 43.4334 BFGS: 10 15:07:01 -155.071902 2.8743 BFGS: 11 15:07:01 -155.095609 2.7473 BFGS: 12 15:07:01 -155.129764 1.9666 BFGS: 13 15:07:02 -155.140488 0.9851 BFGS: 14 15:07:02 -155.147563 0.3891 BFGS: 15 15:07:02 -155.162733 1.7334 BFGS: 16 15:07:02 -155.170874 1.3900 BFGS: 17 15:07:02 -155.188162 0.8580 BFGS: 18 15:07:02 -155.196432 0.8261 BFGS: 19 15:07:02 -155.203085 0.7853 BFGS: 20 15:07:02 -155.214891 0.8653 BFGS: 21 15:07:02 -155.227380 0.6844 BFGS: 22 15:07:03 -155.236300 0.4293 BFGS: 23 15:07:03 -155.242293 0.0773 BFGS: 24 15:07:03 -155.242047 0.0705 BFGS: 25 15:07:03 -155.241262 0.0366 BFGS: 26 15:07:03 -155.240891 0.0381 BFGS: 27 15:07:03 -155.240857 0.0346 BFGS: 28 15:07:03 -155.241011 0.0325 BFGS: 29 15:07:03 -155.241564 0.0369 BFGS: 30 15:07:04 -155.242626 0.0414 BFGS: 31 15:07:04 -155.243840 0.0282 BFGS: 32 15:07:05 -155.244380 0.0093 BFGS: 33 15:07:05 -155.244394 0.0016 BFGS: 34 15:07:06 -155.244361 0.0004 BFGS: 35 15:07:06 -155.244356 0.0001 BFGS: 36 15:07:06 -155.244356 0.0000 BFGS: 37 15:07:07 -155.244356 0.0000 BFGS: 38 15:07:07 -155.244356 0.0000 BFGS: 39 15:07:07 -155.244356 0.0000 Minimization converged after 39 steps. Maximum force component: 8.992512600767652e-09 eV/Angstrom Maximum stress component: 4.013743754478331e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 5.00000000e-01 2.11456264e-34] [5.00000000e-01 3.25438630e-34 5.00000000e-01] [7.01972666e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.16156372e-51 1.00165808e-48] [2.61812986e-01 2.61812986e-01 9.16310475e-34] [7.38187014e-01 7.38187014e-01 0.00000000e+00] [7.38187014e-01 2.61812986e-01 5.00000000e-01] [2.61812986e-01 7.38187014e-01 5.00000000e-01] [2.44448194e-01 2.55701781e-34 2.50000000e-01] [7.55551806e-01 7.20614110e-34 2.50000000e-01] [0.00000000e+00 2.44448194e-01 7.50000000e-01] [7.11817074e-34 7.55551806e-01 7.50000000e-01] [7.55551806e-01 2.32456165e-34 7.50000000e-01] [2.44448194e-01 0.00000000e+00 7.50000000e-01] [3.86056403e-34 7.55551806e-01 2.50000000e-01] [7.27564974e-34 2.44448194e-01 2.50000000e-01] [6.81645365e-02 3.20302513e-01 0.00000000e+00] [9.31835464e-01 6.79697487e-01 4.79300864e-33] [6.79697487e-01 6.81645365e-02 5.00000000e-01] [3.20302513e-01 9.31835464e-01 5.00000000e-01] [9.31835464e-01 3.20302513e-01 5.00000000e-01] [6.81645365e-02 6.79697487e-01 5.00000000e-01] [3.20302513e-01 6.81645365e-02 0.00000000e+00] [6.79697487e-01 9.31835464e-01 0.00000000e+00]] cellpar = Cell([[8.285131729905554, -2.796512743600883e-34, 9.285071662865491e-32], [4.143611608791961e-34, 8.285131729905553, 5.0228896715901855e-18], [4.1802457460131234e-32, 3.493985665075244e-18, 5.464761115252625]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.03535015e-10 5.03535015e-10 3.05202480e-28] [-5.03535015e-10 -5.03535015e-10 -3.05067763e-28] [-5.03535015e-10 5.03535015e-10 3.05135122e-28] [ 5.03535015e-10 -5.03535015e-10 -3.05168801e-28] [ 5.05803055e-10 -8.16977065e-31 5.66848827e-42] [-5.05803055e-10 1.70732563e-44 1.07773410e-30] [-4.08488532e-31 5.05803055e-10 3.06375412e-28] [ 8.16977065e-31 -5.05803055e-10 -3.10955782e-28] [-5.05803055e-10 1.70725673e-44 -5.66848876e-42] [ 5.05803055e-10 8.16977065e-31 5.38867050e-31] [-2.52965370e-44 -5.05803055e-10 -3.04489377e-28] [ 2.52965370e-44 5.05803055e-10 3.08800314e-28] [-8.99251260e-09 -5.19363234e-10 -3.06243878e-28] [ 8.99251260e-09 5.19363234e-10 3.14865751e-28] [ 5.19363234e-10 -8.99251260e-09 -5.45174176e-27] [-5.19363234e-10 8.99251260e-09 5.44311989e-27] [ 8.99251260e-09 -5.19363234e-10 -3.14865751e-28] [-8.99251260e-09 5.19363234e-10 2.97622005e-28] [-5.19363234e-10 -8.99251260e-09 -5.43449802e-27] [ 5.19363234e-10 8.99251260e-09 5.45174176e-27]] stress = [-8.85144731e-11 -8.85144731e-11 4.01374375e-10 -5.41180650e-26 2.01283345e-42 -1.47499863e-58] energy per atom = -6.372501737016363 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0