element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_179_ab_b Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.3595', '0.95899178', '0.31606908', '0.61199005', '0.23298748'] 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 = [[0.31606908 0. 0. ] [0.61199005 0.2239801 0.75 ] [0.23298748 0.46597496 0.75 ]] spacegroup = 179 cell = [[7.3595, 0, 0], [-3.67975, 6.3735139591516, 0], [0, 0, 7.0577]] ========================================= Step Time Energy fmax BFGS: 0 14:30:35 -118.356774 0.4036 BFGS: 1 14:30:35 -118.375564 0.3476 BFGS: 2 14:30:35 -118.439766 0.0810 BFGS: 3 14:30:35 -118.441230 0.0658 BFGS: 4 14:30:35 -118.444452 0.0369 BFGS: 5 14:30:35 -118.445636 0.0363 BFGS: 6 14:30:35 -118.445997 0.0202 BFGS: 7 14:30:35 -118.445975 0.0216 BFGS: 8 14:30:35 -118.445982 0.0241 BFGS: 9 14:30:35 -118.446104 0.0252 BFGS: 10 14:30:35 -118.446450 0.0225 BFGS: 11 14:30:35 -118.446939 0.0160 BFGS: 12 14:30:35 -118.447253 0.0088 BFGS: 13 14:30:35 -118.447325 0.0075 BFGS: 14 14:30:35 -118.447336 0.0075 BFGS: 15 14:30:35 -118.447340 0.0074 BFGS: 16 14:30:35 -118.447335 0.0130 BFGS: 17 14:30:35 -118.447319 0.0185 BFGS: 18 14:30:35 -118.447289 0.0185 BFGS: 19 14:30:35 -118.447262 0.0102 BFGS: 20 14:30:35 -118.447262 0.0023 BFGS: 21 14:30:35 -118.447270 0.0001 BFGS: 22 14:30:35 -118.447272 0.0000 BFGS: 23 14:30:35 -118.447272 0.0000 BFGS: 24 14:30:35 -118.447272 0.0000 BFGS: 25 14:30:35 -118.447272 0.0000 Minimization converged after 25 steps. Maximum force component: 2.1244004821650728e-09 eV/Angstrom Maximum stress component: 8.589987439164685e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.32176335 0. 0. ] [1. 0.32176335 0.66666667] [0.67823665 0.67823665 0.33333333] [0.67823665 0. 0.5 ] [1. 0.67823665 0.16666667] [0.32176335 0.32176335 0.83333333] [0.61261101 0.22522203 0.75 ] [0.77477797 0.38738899 0.41666667] [0.61261101 0.38738899 0.08333333] [0.38738899 0.77477797 0.25 ] [0.22522203 0.61261101 0.91666667] [0.38738899 0.61261101 0.58333333] [0.23341216 0.46682432 0.75 ] [0.53317568 0.76658784 0.41666667] [0.23341216 0.76658784 0.08333333] [0.76658784 0.53317568 0.25 ] [0.46682432 0.23341216 0.91666667] [0.76658784 0.23341216 0.58333333]] cellpar = Cell([[7.347184343269078, 2.8851815859250105e-18, 7.543112050137406e-39], [-3.673592171634539, 6.3628482875583074, 1.3612480002419135e-38], [1.4094764133267805e-37, -1.992057760686291e-37, 7.021937518395341]]) forces = [[ 1.02735217e-09 4.05106261e-28 1.05474861e-48] [-5.13676083e-10 8.89713074e-10 -1.15402750e-31] [-5.13676083e-10 -8.89713074e-10 1.38483300e-30] [-1.02735217e-09 -4.05106261e-28 -4.61610999e-31] [ 5.13676083e-10 -8.89713074e-10 9.23221998e-31] [ 5.13676083e-10 8.89713074e-10 2.30805499e-31] [-2.44025386e-26 2.56387248e-10 9.23221998e-31] [-2.22037870e-10 -1.28193624e-10 8.65520623e-32] [ 2.22037870e-10 -1.28193624e-10 -4.61610999e-31] [ 2.44025386e-26 -2.56387248e-10 1.84644400e-30] [ 2.22037870e-10 1.28193624e-10 5.78198742e-49] [-2.22037870e-10 1.28193624e-10 -9.23221998e-31] [ 1.50230972e-27 -2.12440048e-09 4.61610999e-30] [ 1.83978479e-09 1.06220024e-09 3.23127699e-30] [-1.83978479e-09 1.06220024e-09 -1.84644400e-30] [ 2.05292843e-25 2.12440048e-09 -1.84644400e-30] [-1.83978479e-09 -1.06220024e-09 -1.84644400e-30] [ 1.83978479e-09 -1.06220024e-09 -1.38483300e-30]] stress = [-6.99432791e-11 -6.99432791e-11 -8.58998744e-11 5.88532770e-33 3.18714416e-48 7.81546047e-27] energy per atom = -6.484390923090586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0