element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_98_ce_f Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0.88359933] [0.28171284 0.71828716 0. ] [0.86129501 0.25 0.125 ]] spacegroup = 98 cell = [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]] ========================================= Step Time Energy fmax BFGS: 0 15:07:00 -145.095456 15.7978 BFGS: 1 15:07:00 -147.971614 16.6066 BFGS: 2 15:07:01 -150.622297 15.2211 BFGS: 3 15:07:01 -152.643951 10.2419 BFGS: 4 15:07:01 -153.849993 4.8035 BFGS: 5 15:07:01 -154.342732 2.3432 BFGS: 6 15:07:02 -154.638448 1.8394 BFGS: 7 15:07:02 -154.890901 1.4379 BFGS: 8 15:07:03 -155.103459 1.0844 BFGS: 9 15:07:03 -155.272205 0.8196 BFGS: 10 15:07:04 -155.387383 0.7788 BFGS: 11 15:07:04 -155.445398 0.7145 BFGS: 12 15:07:04 -155.453742 0.6886 BFGS: 13 15:07:04 -155.463712 0.6599 BFGS: 14 15:07:05 -155.469738 0.6396 BFGS: 15 15:07:05 -155.473251 0.6276 BFGS: 16 15:07:06 -155.475531 0.6220 BFGS: 17 15:07:06 -155.480728 0.6069 BFGS: 18 15:07:07 -155.491578 0.5736 BFGS: 19 15:07:07 -155.506618 0.5377 BFGS: 20 15:07:08 -155.523306 0.5123 BFGS: 21 15:07:08 -155.540711 0.4995 BFGS: 22 15:07:09 -155.557564 0.4989 BFGS: 23 15:07:09 -155.572566 0.5084 BFGS: 24 15:07:09 -155.584602 0.5253 BFGS: 25 15:07:10 -155.592849 0.5462 BFGS: 26 15:07:10 -155.596482 0.5625 BFGS: 27 15:07:10 -155.596958 0.5595 BFGS: 28 15:07:11 -155.599893 0.5161 BFGS: 29 15:07:11 -155.602504 0.4651 BFGS: 30 15:07:11 -155.609688 0.4829 BFGS: 31 15:07:12 -155.622554 0.7701 BFGS: 32 15:07:12 -155.645184 1.0853 BFGS: 33 15:07:12 -155.667961 1.2019 BFGS: 34 15:07:12 -155.691681 1.1540 BFGS: 35 15:07:13 -155.714894 0.9702 BFGS: 36 15:07:13 -155.735232 0.6839 BFGS: 37 15:07:13 -155.750179 0.3194 BFGS: 38 15:07:13 -155.755652 0.0385 BFGS: 39 15:07:13 -155.755860 0.0122 BFGS: 40 15:07:13 -155.755834 0.0008 BFGS: 41 15:07:13 -155.755814 0.0001 BFGS: 42 15:07:13 -155.755811 0.0000 BFGS: 43 15:07:14 -155.755810 0.0000 BFGS: 44 15:07:14 -155.755810 0.0000 BFGS: 45 15:07:14 -155.755810 0.0000 BFGS: 46 15:07:15 -155.755810 0.0000 BFGS: 47 15:07:15 -155.755810 0.0000 Minimization converged after 47 steps. Maximum force component: 1.563841023509952e-09 eV/Angstrom Maximum stress component: 8.024965919511916e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.78272389e-32 3.31193831e-33 8.81774588e-01] [5.00000000e-01 5.00000000e-01 3.81774588e-01] [2.31348382e-32 5.00000000e-01 1.31774588e-01] [5.00000000e-01 1.93196402e-33 6.31774588e-01] [5.00000000e-01 0.00000000e+00 8.68225412e-01] [0.00000000e+00 5.00000000e-01 3.68225412e-01] [5.00000000e-01 5.00000000e-01 6.18225412e-01] [2.75864591e-32 0.00000000e+00 1.18225412e-01] [2.71370245e-01 7.28629755e-01 1.56898420e-16] [2.28629755e-01 7.71370245e-01 5.00000000e-01] [2.71370245e-01 7.71370245e-01 2.50000000e-01] [2.28629755e-01 7.28629755e-01 7.50000000e-01] [7.71370245e-01 2.28629755e-01 5.00000000e-01] [7.28629755e-01 2.71370245e-01 1.56898420e-16] [7.71370245e-01 2.71370245e-01 7.50000000e-01] [7.28629755e-01 2.28629755e-01 2.50000000e-01] [8.67613650e-01 2.50000000e-01 1.25000000e-01] [6.32386350e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 3.67613650e-01 3.75000000e-01] [7.50000000e-01 1.32386350e-01 8.75000000e-01] [3.67613650e-01 7.50000000e-01 6.25000000e-01] [1.32386350e-01 7.50000000e-01 1.25000000e-01] [2.50000000e-01 8.67613650e-01 8.75000000e-01] [2.50000000e-01 6.32386350e-01 3.75000000e-01]] cellpar = Cell([[5.582509611580932, -1.291129918254921e-35, -2.431449254788812e-37], [-1.1837847032637687e-35, 5.582509611580932, -5.465299048560372e-18], [1.6283358457998191e-35, -1.1390171254560681e-17, 11.460091685903429]]) forces = [[-1.44500461e-30 -4.30329873e-28 4.32140738e-10] [ 2.75238974e-31 -4.30364278e-28 4.32140738e-10] [-6.88097435e-32 -4.27302245e-28 4.32140738e-10] [-1.10095590e-30 -4.31155590e-28 4.32140738e-10] [-5.50477948e-31 4.28953679e-28 -4.32140738e-10] [-6.14017997e-46 4.28816059e-28 -4.32140738e-10] [ 1.10095590e-30 4.31155590e-28 -4.32140738e-10] [-5.50477948e-31 4.28953679e-28 -4.32140738e-10] [-2.82577302e-11 2.82577302e-11 -2.54043253e-29] [ 2.82577302e-11 -2.82577302e-11 3.02776758e-29] [-2.82577302e-11 -2.82577302e-11 2.76644299e-29] [ 2.82577302e-11 2.82577302e-11 -2.65343776e-29] [-2.82577302e-11 2.82577302e-11 -2.54043253e-29] [ 2.82577302e-11 -2.82577302e-11 2.79469430e-29] [-2.82577302e-11 -2.82577302e-11 2.76644299e-29] [ 2.82577302e-11 2.82577302e-11 -2.76644299e-29] [-1.56384102e-09 3.65281244e-45 -3.61616732e-29] [ 1.56384102e-09 -1.76152943e-29 3.61616732e-29] [-1.76152943e-29 -1.56384102e-09 1.60332991e-27] [-4.40382359e-30 1.56384102e-09 -1.55812782e-27] [-1.56384102e-09 8.80764717e-30 -3.61616732e-29] [ 1.56384102e-09 -8.80764717e-30 3.61616732e-29] [-1.32114708e-29 -1.56384102e-09 1.56716824e-27] [-3.31616282e-45 1.56384102e-09 -1.53100656e-27]] stress = [-3.46147305e-11 -3.46147305e-11 8.02496592e-11 1.72608037e-26 5.29708568e-46 1.41809423e-61] energy per atom = -6.393812316208005 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0