element(s): ['Ce', 'O', 'Si'] AFLOW prototype label: AB4C_tI24_141_a_h_b Parameter names: ['a', 'c/a', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.078', '0.88573043', '0.071973665', '0.20545676'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82197367 0.33045676] [0. 0. 0.5 ]] spacegroup = 141 cell = [[7.078, 0, 0], [0, 7.078, 0], [0, 0, 6.2692]] ========================================= Step Time Energy fmax BFGS: 0 10:56:09 -159.913808 1.6445 BFGS: 1 10:56:09 -160.411019 1.0664 BFGS: 2 10:56:09 -160.778459 1.2244 BFGS: 3 10:56:09 -160.894014 1.1746 BFGS: 4 10:56:09 -161.030554 1.0400 BFGS: 5 10:56:09 -161.095608 0.9139 BFGS: 6 10:56:09 -161.135866 0.7938 BFGS: 7 10:56:09 -161.165506 0.6848 BFGS: 8 10:56:09 -161.193903 0.5858 BFGS: 9 10:56:09 -161.224163 0.4947 BFGS: 10 10:56:09 -161.256362 0.4096 BFGS: 11 10:56:09 -161.289440 0.3297 BFGS: 12 10:56:09 -161.321754 0.2662 BFGS: 13 10:56:09 -161.351227 0.2210 BFGS: 14 10:56:10 -161.375382 0.1596 BFGS: 15 10:56:10 -161.391326 0.1061 BFGS: 16 10:56:10 -161.395408 0.0978 BFGS: 17 10:56:10 -161.396292 0.0877 BFGS: 18 10:56:10 -161.397895 0.0745 BFGS: 19 10:56:10 -161.398921 0.0886 BFGS: 20 10:56:10 -161.401927 0.1139 BFGS: 21 10:56:10 -161.406496 0.1298 BFGS: 22 10:56:10 -161.412016 0.1149 BFGS: 23 10:56:10 -161.415248 0.0762 BFGS: 24 10:56:10 -161.416605 0.0216 BFGS: 25 10:56:10 -161.416421 0.0024 BFGS: 26 10:56:11 -161.416373 0.0003 BFGS: 27 10:56:11 -161.416366 0.0000 BFGS: 28 10:56:11 -161.416366 0.0000 BFGS: 29 10:56:11 -161.416366 0.0000 BFGS: 30 10:56:11 -161.416366 0.0000 BFGS: 31 10:56:11 -161.416366 0.0000 Minimization converged after 31 steps. Maximum force component: 1.878651956571841e-09 eV/Angstrom Maximum stress component: 9.569731379989445e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 8.69014033e-33 7.50000000e-01] [0.00000000e+00 8.22668755e-01 3.43978721e-01] [5.00000000e-01 6.77331245e-01 8.43978721e-01] [1.77331245e-01 5.00000000e-01 5.93978721e-01] [3.22668755e-01 6.80375432e-33 9.39787206e-02] [5.00000000e-01 8.22668755e-01 4.06021279e-01] [0.00000000e+00 6.77331245e-01 9.06021279e-01] [3.22668755e-01 5.00000000e-01 1.56021279e-01] [1.77331245e-01 6.64271622e-33 6.56021279e-01] [8.22668755e-01 0.00000000e+00 6.56021279e-01] [6.77331245e-01 5.00000000e-01 1.56021279e-01] [6.77331245e-01 0.00000000e+00 9.39787206e-02] [8.22668755e-01 5.00000000e-01 5.93978721e-01] [5.00000000e-01 3.22668755e-01 8.43978721e-01] [2.96874201e-33 1.77331245e-01 3.43978721e-01] [5.44765509e-33 3.22668755e-01 9.06021279e-01] [5.00000000e-01 1.77331245e-01 4.06021279e-01] [6.56702138e-33 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 4.92132826e-33] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 2.50000000e-01]] cellpar = Cell([[7.119620297051371, 5.23416966116092e-37, -4.84845106901503e-39], [-6.730409698655601e-37, 7.119620297051369, 2.894045065563814e-19], [-2.1621958662331603e-37, 1.5051606333306822e-19, 6.496302502054829]]) forces = [[ 5.26536573e-31 -1.57960972e-30 9.00822493e-32] [-4.38780478e-31 -1.57960972e-30 -3.20292442e-31] [-4.49749989e-31 2.45717067e-30 -6.40584884e-31] [ 5.26536573e-31 -1.75512191e-31 -9.60877326e-31] [-5.42990841e-31 -1.87865196e-09 -1.83340931e-09] [ 8.77560955e-32 1.87865196e-09 -1.83340931e-09] [ 1.87865196e-09 -4.24791721e-29 -1.83340931e-09] [-1.87865196e-09 -4.16016111e-29 -1.83340931e-09] [ 8.77560955e-32 -1.87865196e-09 1.83340931e-09] [ 8.77560955e-32 1.87865196e-09 1.83340931e-09] [-1.87865196e-09 4.21281477e-29 1.83340931e-09] [ 1.87865196e-09 4.27863184e-29 1.83340931e-09] [-1.87865196e-09 4.26546843e-29 1.83340931e-09] [ 1.87865196e-09 4.27424404e-29 1.83340931e-09] [ 1.87865196e-09 -4.27424404e-29 -1.83340931e-09] [-1.87865196e-09 -4.24791721e-29 -1.83340931e-09] [-3.94902430e-31 -1.87865196e-09 -1.83340931e-09] [-4.38780478e-32 1.87865196e-09 -1.83340931e-09] [ 2.19390239e-32 -1.87865196e-09 1.83340931e-09] [ 6.58170716e-32 1.87865196e-09 1.83340931e-09] [ 3.51024382e-31 7.02048764e-31 3.20292442e-31] [ 5.26536573e-31 7.02048764e-31 6.40584884e-31] [-1.40409753e-30 -1.05307315e-30 -4.28062314e-50] [-1.14082924e-30 1.05307315e-30 -6.40584884e-31]] stress = [-4.71892630e-11 -4.71892630e-11 -9.56973138e-11 8.27182872e-27 -5.33000214e-34 2.80905777e-50] energy per atom = -6.641457769861323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0