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 16:31:30 -118.356774 0.403647 BFGS: 1 16:31:30 -118.375564 0.347633 BFGS: 2 16:31:30 -118.439766 0.081025 BFGS: 3 16:31:30 -118.441230 0.065789 BFGS: 4 16:31:30 -118.444452 0.036903 BFGS: 5 16:31:30 -118.445636 0.036346 BFGS: 6 16:31:30 -118.445997 0.020170 BFGS: 7 16:31:30 -118.445975 0.021642 BFGS: 8 16:31:30 -118.445982 0.024051 BFGS: 9 16:31:30 -118.446104 0.025159 BFGS: 10 16:31:30 -118.446450 0.022530 BFGS: 11 16:31:30 -118.446939 0.016013 BFGS: 12 16:31:30 -118.447253 0.008791 BFGS: 13 16:31:30 -118.447325 0.007468 BFGS: 14 16:31:30 -118.447336 0.007528 BFGS: 15 16:31:30 -118.447340 0.007357 BFGS: 16 16:31:30 -118.447335 0.012958 BFGS: 17 16:31:30 -118.447319 0.018483 BFGS: 18 16:31:30 -118.447289 0.018482 BFGS: 19 16:31:30 -118.447262 0.010154 BFGS: 20 16:31:30 -118.447262 0.002252 BFGS: 21 16:31:30 -118.447270 0.000092 BFGS: 22 16:31:30 -118.447272 0.000016 BFGS: 23 16:31:30 -118.447272 0.000001 BFGS: 24 16:31:30 -118.447272 0.000000 BFGS: 25 16:31:30 -118.447272 0.000000 Minimization converged after 25 steps. Maximum force component: 2.124767756974788e-09 eV/Angstrom Maximum stress component: 8.588481182124821e-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([[7.347184343269062, 3.374314179503845e-18, -3.047655772141305e-38], [-3.673592171634531, 6.362848287558299, 3.2615140482777016e-37], [8.157250022862477e-38, -5.214681273025536e-38, 7.021937518395408]]) forces = [[ 1.02753232e-09 4.71074400e-28 -4.26226518e-48] [-5.13766158e-10 8.89869090e-10 2.30805499e-31] [-5.13766158e-10 -8.89869090e-10 -4.13512778e-47] [-1.02753232e-09 -4.73584101e-28 2.30805499e-31] [ 5.13766158e-10 -8.89869090e-10 2.30805499e-31] [ 5.13766158e-10 8.89869090e-10 -1.15402750e-31] [ 1.03067505e-26 2.56359625e-10 1.25267127e-47] [-2.22013948e-10 -1.28179813e-10 -9.23221998e-31] [ 2.22013948e-10 -1.28179813e-10 1.15402750e-30] [-1.03067505e-26 -2.56359625e-10 -1.84644400e-30] [ 2.22013948e-10 1.28179813e-10 5.34242929e-48] [-2.22013948e-10 1.28179813e-10 7.18428342e-48] [ 9.50331359e-26 -2.12476776e-09 9.23221998e-31] [ 1.84010285e-09 1.06238388e-09 -1.84644400e-30] [-1.84010285e-09 1.06238388e-09 5.95449995e-47] [-9.50331359e-26 2.12476776e-09 4.61610999e-31] [-1.84010285e-09 -1.06238388e-09 -4.42792873e-47] [ 1.84010285e-09 -1.06238388e-09 1.84644400e-30]] stress = [-6.99275816e-11 -6.99275816e-11 -8.58848118e-11 4.70826216e-32 -2.03873732e-32 2.60090787e-26] energy per atom = -6.48439092309064 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0