element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_148_def_f Parameter names: ['a', 'c/a', '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: ['8.3978133', '1.2901474', '0.74779699', '0.22544201', '0.22770705', '0.75282408', '0.0031744776', '0.38930942'] 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 = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.8273917 0.17487334 0.40031535] [0.00754009 0.37859485 0.38176933]] spacegroup = 148 cell = [[8.3978, 0, 0], [-4.1989, 7.272708135901, 0], [0, 0, 10.8344]] ========================================= Step Time Energy fmax BFGS: 0 14:34:35 -296.878498 20.8974 BFGS: 1 14:34:35 -314.132301 16.5519 BFGS: 2 14:34:35 -327.954370 13.2080 BFGS: 3 14:34:35 -335.000200 2.2123 BFGS: 4 14:34:35 -335.950920 1.9838 BFGS: 5 14:34:35 -337.464227 2.3293 BFGS: 6 14:34:35 -338.407233 1.3603 BFGS: 7 14:34:35 -338.563229 0.4232 BFGS: 8 14:34:35 -338.612869 0.3917 BFGS: 9 14:34:36 -338.762135 0.4017 BFGS: 10 14:34:36 -338.777379 0.3031 BFGS: 11 14:34:36 -338.786201 0.2940 BFGS: 12 14:34:36 -338.794660 0.2827 BFGS: 13 14:34:37 -338.814588 0.2384 BFGS: 14 14:34:37 -338.833596 0.2435 BFGS: 15 14:34:37 -338.845882 0.1763 BFGS: 16 14:34:38 -338.864640 0.1566 BFGS: 17 14:34:40 -338.880250 0.2561 BFGS: 18 14:34:40 -338.901143 0.3693 BFGS: 19 14:34:42 -338.920025 0.3560 BFGS: 20 14:34:43 -338.937849 0.2976 BFGS: 21 14:34:43 -338.952398 0.1737 BFGS: 22 14:34:44 -338.959029 0.1200 BFGS: 23 14:34:45 -338.958885 0.1166 BFGS: 24 14:34:46 -338.958154 0.1103 BFGS: 25 14:34:46 -338.957821 0.1026 BFGS: 26 14:34:47 -338.957613 0.1412 BFGS: 27 14:34:48 -338.958539 0.1855 BFGS: 28 14:34:49 -338.960331 0.1917 BFGS: 29 14:34:49 -338.962673 0.1800 BFGS: 30 14:34:50 -338.965151 0.1476 BFGS: 31 14:34:51 -338.967354 0.0999 BFGS: 32 14:34:51 -338.968827 0.0329 BFGS: 33 14:34:52 -338.969210 0.0048 BFGS: 34 14:34:53 -338.969332 0.0013 BFGS: 35 14:34:54 -338.969428 0.0002 BFGS: 36 14:34:54 -338.969429 0.0001 BFGS: 37 14:34:55 -338.969429 0.0000 BFGS: 38 14:34:56 -338.969429 0.0000 BFGS: 39 14:34:57 -338.969429 0.0000 BFGS: 40 14:34:58 -338.969429 0.0000 Minimization converged after 40 steps. Maximum force component: 2.8867810612756966e-09 eV/Angstrom Maximum stress component: 1.2814124409502576e-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', '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', 'Si', 'Si'] basis = [[5.00000000e-01 1.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 0.00000000e+00 3.21757463e-32] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 2.85065823e-32] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [8.39390090e-01 1.79736065e-01 3.85556671e-01] [8.20263935e-01 6.59654026e-01 3.85556671e-01] [3.40345974e-01 1.60609910e-01 3.85556671e-01] [5.06056757e-01 5.13069398e-01 7.18890005e-01] [4.86930602e-01 9.92987359e-01 7.18890005e-01] [7.01264079e-03 4.93943243e-01 7.18890005e-01] [1.72723424e-01 8.46402731e-01 5.22233381e-02] [1.53597269e-01 3.26320693e-01 5.22233381e-02] [6.73679307e-01 8.27276576e-01 5.22233381e-02] [1.60609910e-01 8.20263935e-01 6.14443329e-01] [1.79736065e-01 3.40345974e-01 6.14443329e-01] [6.59654026e-01 8.39390090e-01 6.14443329e-01] [8.27276576e-01 1.53597269e-01 9.47776662e-01] [8.46402731e-01 6.73679307e-01 9.47776662e-01] [3.26320693e-01 1.72723424e-01 9.47776662e-01] [4.93943243e-01 4.86930602e-01 2.81109995e-01] [5.13069398e-01 7.01264079e-03 2.81109995e-01] [9.92987359e-01 5.06056757e-01 2.81109995e-01] [2.32203391e-02 3.86554741e-01 3.89677008e-01] [6.13445259e-01 6.36665598e-01 3.89677008e-01] [3.63334402e-01 9.76779661e-01 3.89677008e-01] [6.89887006e-01 7.19888074e-01 7.23010342e-01] [2.80111926e-01 9.69998932e-01 7.23010342e-01] [3.00010683e-02 3.10112994e-01 7.23010342e-01] [3.56553672e-01 5.32214074e-02 5.63436751e-02] [9.46778593e-01 3.03332265e-01 5.63436751e-02] [6.96667735e-01 6.43446328e-01 5.63436751e-02] [9.76779661e-01 6.13445259e-01 6.10322992e-01] [3.86554741e-01 3.63334402e-01 6.10322992e-01] [6.36665598e-01 2.32203391e-02 6.10322992e-01] [6.43446328e-01 9.46778593e-01 9.43656325e-01] [5.32214074e-02 6.96667735e-01 9.43656325e-01] [3.03332265e-01 3.56553672e-01 9.43656325e-01] [3.10112994e-01 2.80111926e-01 2.76989658e-01] [7.19888074e-01 3.00010683e-02 2.76989658e-01] [9.69998932e-01 6.89887006e-01 2.76989658e-01]] cellpar = Cell([[8.321560577450082, -6.751237605769769e-14, 5.208089932759583e-18], [-4.160780288724982, 7.206682859202907, 1.5821856058505118e-17], [6.758894798475181e-18, 9.076391678646847e-16, 10.917839123079215]]) forces = [[-9.33625431e-29 7.67628447e-43 1.22491114e-28] [ 1.40043815e-28 1.61708668e-28 3.27280945e-28] [ 7.58304408e-47 1.01831261e-44 1.22491114e-28] [-9.33625431e-29 3.23417336e-28 4.89964456e-28] [-8.40262888e-28 1.13196068e-27 3.67473342e-28] [-1.12035052e-27 -3.23417336e-28 6.12455570e-28] [ 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] [ 7.51568472e-27 2.42563002e-28 -1.10242003e-27] [ 5.41502750e-27 9.70252009e-28 1.95985782e-27] [-1.86725086e-27 1.29366935e-27 -1.43927059e-27] [-1.05499674e-26 5.01296871e-27 -9.79928912e-28] [-5.60175258e-27 -6.46834673e-28 -9.79928912e-28] [ 4.10795190e-27 -6.46834673e-28 1.95985782e-27] [ 7.46900345e-27 -6.07585556e-41 -1.95985782e-27] [ 5.22830241e-27 1.29366935e-27 1.95985782e-27] [-2.24070103e-27 1.29366935e-27 -1.95985782e-27] [ 6.96962390e-10 -1.09933996e-09 6.51923481e-11] [ 6.03575135e-10 1.15325711e-09 6.51923481e-11] [-1.30053752e-09 -5.39171569e-11 6.51923481e-11] [ 6.96962390e-10 -1.09933996e-09 6.51923481e-11] [ 6.03575135e-10 1.15325711e-09 6.51923481e-11] [-1.30053752e-09 -5.39171569e-11 6.51923481e-11] [ 6.96962390e-10 -1.09933996e-09 6.51923481e-11] [ 6.03575135e-10 1.15325711e-09 6.51923481e-11] [-1.30053752e-09 -5.39171569e-11 6.51923481e-11] [-6.96962390e-10 1.09933996e-09 -6.51923481e-11] [-6.03575135e-10 -1.15325711e-09 -6.51923481e-11] [ 1.30053752e-09 5.39171569e-11 -6.51923481e-11] [-6.96962390e-10 1.09933996e-09 -6.51923481e-11] [-6.03575135e-10 -1.15325711e-09 -6.51923481e-11] [ 1.30053752e-09 5.39171569e-11 -6.51923481e-11] [-6.96962390e-10 1.09933996e-09 -6.51923481e-11] [-6.03575135e-10 -1.15325711e-09 -6.51923481e-11] [ 1.30053752e-09 5.39171569e-11 -6.51923481e-11] [-1.37806004e-09 -2.53774431e-09 -1.31187817e-09] [ 2.88678106e-09 7.54371493e-11 -1.31187817e-09] [-1.50872102e-09 2.46230716e-09 -1.31187817e-09] [-1.37806004e-09 -2.53774431e-09 -1.31187817e-09] [ 2.88678106e-09 7.54371493e-11 -1.31187817e-09] [-1.50872102e-09 2.46230716e-09 -1.31187817e-09] [-1.37806004e-09 -2.53774431e-09 -1.31187817e-09] [ 2.88678106e-09 7.54371493e-11 -1.31187817e-09] [-1.50872102e-09 2.46230716e-09 -1.31187817e-09] [ 1.37806004e-09 2.53774431e-09 1.31187817e-09] [-2.88678106e-09 -7.54371493e-11 1.31187817e-09] [ 1.50872102e-09 -2.46230716e-09 1.31187817e-09] [ 1.37806004e-09 2.53774431e-09 1.31187817e-09] [-2.88678106e-09 -7.54371493e-11 1.31187817e-09] [ 1.50872102e-09 -2.46230716e-09 1.31187817e-09] [ 1.37806004e-09 2.53774431e-09 1.31187817e-09] [-2.88678106e-09 -7.54371493e-11 1.31187817e-09] [ 1.50872102e-09 -2.46230716e-09 1.31187817e-09]] stress = [-1.28141244e-10 -1.28141244e-10 -8.07428048e-11 -8.39357822e-27 -6.54031565e-27 4.35082997e-26] energy per atom = -6.181198553623288 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0