element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] 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 = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 15:07:02 -316.258560 2.9894 BFGS: 1 15:07:02 -304.116654 47.9014 BFGS: 2 15:07:02 -316.724505 2.9591 BFGS: 3 15:07:02 -317.018572 2.8585 BFGS: 4 15:07:02 -317.584874 2.2087 BFGS: 5 15:07:02 -317.609608 0.9399 BFGS: 6 15:07:02 -317.639287 0.3163 BFGS: 7 15:07:02 -317.665010 0.2802 BFGS: 8 15:07:02 -317.697840 0.6129 BFGS: 9 15:07:02 -317.750996 0.5970 BFGS: 10 15:07:02 -317.777877 0.1783 BFGS: 11 15:07:03 -317.791718 0.2542 BFGS: 12 15:07:03 -317.803823 0.4686 BFGS: 13 15:07:03 -317.815862 0.4005 BFGS: 14 15:07:03 -317.825282 0.1608 BFGS: 15 15:07:03 -317.832813 0.2031 BFGS: 16 15:07:03 -317.843363 0.3247 BFGS: 17 15:07:03 -317.858172 0.2676 BFGS: 18 15:07:03 -317.873155 0.1522 BFGS: 19 15:07:03 -317.884381 0.1570 BFGS: 20 15:07:03 -317.890277 0.2481 BFGS: 21 15:07:03 -317.893244 0.1969 BFGS: 22 15:07:03 -317.895885 0.1027 BFGS: 23 15:07:03 -317.900364 0.1788 BFGS: 24 15:07:03 -317.908489 0.3344 BFGS: 25 15:07:03 -317.920511 0.3384 BFGS: 26 15:07:03 -317.931815 0.1739 BFGS: 27 15:07:04 -317.937600 0.0441 BFGS: 28 15:07:04 -317.938194 0.0792 BFGS: 29 15:07:05 -317.937165 0.0643 BFGS: 30 15:07:06 -317.936206 0.0231 BFGS: 31 15:07:06 -317.935863 0.0229 BFGS: 32 15:07:06 -317.935694 0.0305 BFGS: 33 15:07:07 -317.935596 0.0655 BFGS: 34 15:07:07 -317.935614 0.1152 BFGS: 35 15:07:08 -317.936004 0.1787 BFGS: 36 15:07:08 -317.937143 0.2261 BFGS: 37 15:07:08 -317.938666 0.2045 BFGS: 38 15:07:09 -317.940407 0.1127 BFGS: 39 15:07:09 -317.941171 0.0274 BFGS: 40 15:07:09 -317.941250 0.0029 BFGS: 41 15:07:10 -317.941243 0.0003 BFGS: 42 15:07:10 -317.941240 0.0000 BFGS: 43 15:07:11 -317.941240 0.0000 BFGS: 44 15:07:11 -317.941240 0.0000 BFGS: 45 15:07:11 -317.941240 0.0000 BFGS: 46 15:07:12 -317.941240 0.0000 BFGS: 47 15:07:12 -317.941240 0.0000 Minimization converged after 47 steps. Maximum force component: 2.182713063703833e-09 eV/Angstrom Maximum stress component: 3.339594310373707e-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 = [[2.32773463e-01 0.00000000e+00 2.50000000e-01] [7.67226537e-01 4.54113662e-34 2.50000000e-01] [5.00000000e-01 7.32773463e-01 7.50000000e-01] [5.00000000e-01 2.67226537e-01 7.50000000e-01] [2.67226537e-01 5.00000000e-01 2.50000000e-01] [7.32773463e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.67226537e-01 7.50000000e-01] [4.88063754e-17 2.32773463e-01 7.50000000e-01] [8.60271915e-01 3.60271915e-01 0.00000000e+00] [1.39728085e-01 6.39728085e-01 6.96673546e-33] [1.39728085e-01 3.60271915e-01 5.00000000e-01] [8.60271915e-01 6.39728085e-01 5.00000000e-01] [6.39728085e-01 1.39728085e-01 5.00000000e-01] [3.60271915e-01 8.60271915e-01 5.00000000e-01] [3.60271915e-01 1.39728085e-01 6.97728198e-33] [6.39728085e-01 8.60271915e-01 0.00000000e+00] [1.71200606e-01 9.21765749e-01 9.44443585e-01] [8.28799394e-01 7.82342509e-02 9.44443585e-01] [5.78234251e-01 6.71200606e-01 4.44443585e-01] [4.21765749e-01 3.28799394e-01 4.44443585e-01] [8.28799394e-01 9.21765749e-01 5.55556415e-01] [1.71200606e-01 7.82342509e-02 5.55556415e-01] [4.21765749e-01 6.71200606e-01 5.55564149e-02] [5.78234251e-01 3.28799394e-01 5.55564149e-02] [3.28799394e-01 5.78234251e-01 5.55556415e-01] [6.71200606e-01 4.21765749e-01 5.55556415e-01] [9.21765749e-01 8.28799394e-01 5.55564149e-02] [7.82342509e-02 1.71200606e-01 5.55564149e-02] [6.71200606e-01 5.78234251e-01 9.44443585e-01] [3.28799394e-01 4.21765749e-01 9.44443585e-01] [7.82342509e-02 8.28799394e-01 4.44443585e-01] [9.21765749e-01 1.71200606e-01 4.44443585e-01] [2.13083498e-01 5.77250649e-02 6.24070436e-02] [7.86916502e-01 9.42274935e-01 6.24070436e-02] [4.42274935e-01 7.13083498e-01 5.62407044e-01] [5.57725065e-01 2.86916502e-01 5.62407044e-01] [7.86916502e-01 5.77250649e-02 4.37592956e-01] [2.13083498e-01 9.42274935e-01 4.37592956e-01] [5.57725065e-01 7.13083498e-01 9.37592956e-01] [4.42274935e-01 2.86916502e-01 9.37592956e-01] [2.86916502e-01 4.42274935e-01 4.37592956e-01] [7.13083498e-01 5.57725065e-01 4.37592956e-01] [5.77250649e-02 7.86916502e-01 9.37592956e-01] [9.42274935e-01 2.13083498e-01 9.37592956e-01] [7.13083498e-01 4.42274935e-01 6.24070436e-02] [2.86916502e-01 5.57725065e-01 6.24070436e-02] [9.42274935e-01 7.86916502e-01 5.62407044e-01] [5.77250649e-02 2.13083498e-01 5.62407044e-01]] cellpar = Cell([[9.038790360308791, -9.104371070752738e-35, 1.7294545861340554e-38], [2.4824024754196215e-35, 9.038790360308795, 3.938985931680683e-19], [-2.6134371218201698e-36, 3.5597333726394436e-19, 7.989305140725088]]) forces = [[ 8.89668955e-10 -3.56517417e-30 -1.57561262e-30] [-8.89668955e-10 8.91293543e-31 -2.26494314e-30] [-1.78258709e-30 8.89668955e-10 3.95584090e-29] [-2.44337608e-45 -8.89668955e-10 -4.03462153e-29] [-8.89668955e-10 3.56517417e-30 -1.54689985e-48] [ 8.89668955e-10 -1.78258709e-30 -5.51464417e-30] [-1.78258709e-30 -8.89668955e-10 -3.71949900e-29] [ 2.44337608e-45 8.89668955e-10 3.95584090e-29] [ 5.78310315e-10 5.78310315e-10 2.40202933e-29] [-5.78310315e-10 -5.78310315e-10 -2.44141964e-29] [-5.78310315e-10 5.78310315e-10 2.67776154e-29] [ 5.78310315e-10 -5.78310315e-10 -2.61867606e-29] [-5.78310315e-10 -5.78310315e-10 -2.52020027e-29] [ 5.78310315e-10 5.78310315e-10 2.36263901e-29] [ 5.78310315e-10 -5.78310315e-10 -2.63837122e-29] [-5.78310315e-10 5.78310315e-10 2.59898091e-29] [ 9.81026772e-10 4.91634294e-10 4.86050489e-11] [-9.81026772e-10 -4.91634294e-10 4.86050489e-11] [-4.91634294e-10 9.81026772e-10 4.86050489e-11] [ 4.91634294e-10 -9.81026772e-10 4.86050489e-11] [-9.81026772e-10 4.91634294e-10 -4.86050489e-11] [ 9.81026772e-10 -4.91634294e-10 -4.86050489e-11] [ 4.91634294e-10 9.81026772e-10 -4.86050489e-11] [-4.91634294e-10 -9.81026772e-10 -4.86050489e-11] [-9.81026772e-10 -4.91634294e-10 -4.86050489e-11] [ 9.81026772e-10 4.91634294e-10 -4.86050489e-11] [ 4.91634294e-10 -9.81026772e-10 -4.86050489e-11] [-4.91634294e-10 9.81026772e-10 -4.86050489e-11] [ 9.81026772e-10 -4.91634294e-10 4.86050489e-11] [-9.81026772e-10 4.91634294e-10 4.86050489e-11] [-4.91634294e-10 -9.81026772e-10 4.86050489e-11] [ 4.91634294e-10 9.81026772e-10 4.86050489e-11] [-2.06742706e-09 -2.94667453e-10 -2.18271306e-09] [ 2.06742706e-09 2.94667453e-10 -2.18271306e-09] [ 2.94667453e-10 -2.06742706e-09 -2.18271306e-09] [-2.94667453e-10 2.06742706e-09 -2.18271306e-09] [ 2.06742706e-09 -2.94667453e-10 2.18271306e-09] [-2.06742706e-09 2.94667453e-10 2.18271306e-09] [-2.94667453e-10 -2.06742706e-09 2.18271306e-09] [ 2.94667453e-10 2.06742706e-09 2.18271306e-09] [ 2.06742706e-09 2.94667453e-10 2.18271306e-09] [-2.06742706e-09 -2.94667453e-10 2.18271306e-09] [-2.94667453e-10 2.06742706e-09 2.18271306e-09] [ 2.94667453e-10 -2.06742706e-09 2.18271306e-09] [-2.06742706e-09 2.94667453e-10 -2.18271306e-09] [ 2.06742706e-09 -2.94667453e-10 -2.18271306e-09] [ 2.94667453e-10 2.06742706e-09 -2.18271306e-09] [-2.94667453e-10 -2.06742706e-09 -2.18271306e-09]] stress = [ 1.51563111e-11 1.51563111e-11 -3.33959431e-11 -3.42015908e-29 1.34927020e-47 -5.52733200e-63] energy per atom = -6.527762729545994 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0