element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 15:07:09 -420.623738 1.289222 BFGS: 1 15:07:09 -420.871836 0.531221 BFGS: 2 15:07:09 -420.925110 0.453239 BFGS: 3 15:07:09 -420.941129 0.407868 BFGS: 4 15:07:10 -420.963181 0.306218 BFGS: 5 15:07:10 -420.969113 0.273696 BFGS: 6 15:07:10 -420.978386 0.232592 BFGS: 7 15:07:10 -420.990578 0.196253 BFGS: 8 15:07:10 -421.006672 0.234577 BFGS: 9 15:07:10 -421.023594 0.253199 BFGS: 10 15:07:10 -421.040974 0.249963 BFGS: 11 15:07:10 -421.058178 0.232988 BFGS: 12 15:07:11 -421.074561 0.205952 BFGS: 13 15:07:11 -421.089672 0.172437 BFGS: 14 15:07:11 -421.102980 0.134430 BFGS: 15 15:07:11 -421.114246 0.164639 BFGS: 16 15:07:11 -421.123209 0.193796 BFGS: 17 15:07:11 -421.129876 0.219974 BFGS: 18 15:07:11 -421.134629 0.240969 BFGS: 19 15:07:11 -421.138133 0.248528 BFGS: 20 15:07:11 -421.143083 0.242181 BFGS: 21 15:07:12 -421.151163 0.212651 BFGS: 22 15:07:12 -421.161160 0.202210 BFGS: 23 15:07:12 -421.172132 0.238185 BFGS: 24 15:07:12 -421.184180 0.243328 BFGS: 25 15:07:12 -421.194570 0.231333 BFGS: 26 15:07:12 -421.203913 0.212131 BFGS: 27 15:07:12 -421.212412 0.189114 BFGS: 28 15:07:12 -421.220007 0.163792 BFGS: 29 15:07:13 -421.226635 0.137096 BFGS: 30 15:07:13 -421.232223 0.109187 BFGS: 31 15:07:13 -421.236665 0.080242 BFGS: 32 15:07:13 -421.239850 0.050315 BFGS: 33 15:07:13 -421.241665 0.033722 BFGS: 34 15:07:13 -421.242047 0.032744 BFGS: 35 15:07:14 -421.242091 0.032558 BFGS: 36 15:07:14 -421.242345 0.031011 BFGS: 37 15:07:14 -421.242537 0.029447 BFGS: 38 15:07:14 -421.243119 0.036235 BFGS: 39 15:07:14 -421.243892 0.040190 BFGS: 40 15:07:15 -421.244655 0.027217 BFGS: 41 15:07:15 -421.244935 0.008564 BFGS: 42 15:07:16 -421.244972 0.000878 BFGS: 43 15:07:16 -421.244973 0.000077 BFGS: 44 15:07:16 -421.244973 0.000018 BFGS: 45 15:07:16 -421.244973 0.000006 BFGS: 46 15:07:16 -421.244973 0.000002 BFGS: 47 15:07:17 -421.244973 0.000001 BFGS: 48 15:07:17 -421.244973 0.000000 BFGS: 49 15:07:17 -421.244973 0.000000 BFGS: 50 15:07:17 -421.244973 0.000000 Minimization converged after 50 steps. Maximum force component: 9.080404050096184e-09 eV/Angstrom Maximum stress component: 3.2277920277057596e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.70356357e-35 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 9.47648987e-36 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 0.00000000e+00 7.50000000e-01] [2.08188517e-01 0.00000000e+00 2.82119218e-36] [2.91811483e-01 5.00000000e-01 3.11508155e-37] [7.91811483e-01 0.00000000e+00 3.41263574e-37] [7.08188517e-01 5.00000000e-01 2.32172475e-36] [7.91811483e-01 5.00000000e-01 5.00000000e-01] [7.08188517e-01 9.36725648e-38 5.00000000e-01] [2.08188517e-01 5.00000000e-01 5.00000000e-01] [2.91811483e-01 1.67507138e-37 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.12438500e-01] [5.00000000e-01 5.00000000e-01 6.12438500e-01] [1.00000000e+00 0.00000000e+00 3.87561500e-01] [5.00000000e-01 5.00000000e-01 3.87561500e-01] [1.00000000e+00 5.00000000e-01 8.87561500e-01] [5.00000000e-01 0.00000000e+00 8.87561500e-01] [1.00000000e+00 5.00000000e-01 1.12438500e-01] [5.00000000e-01 0.00000000e+00 1.12438500e-01] [2.50000000e-01 2.50000000e-01 6.22501429e-01] [7.50000000e-01 2.50000000e-01 3.77498571e-01] [7.50000000e-01 2.50000000e-01 8.77498571e-01] [2.50000000e-01 2.50000000e-01 1.22501429e-01] [7.50000000e-01 7.50000000e-01 6.22501429e-01] [2.50000000e-01 7.50000000e-01 3.77498571e-01] [2.50000000e-01 7.50000000e-01 8.77498571e-01] [7.50000000e-01 7.50000000e-01 1.22501429e-01] [7.01140187e-01 6.27263021e-02 8.79399736e-01] [7.98859813e-01 4.37273698e-01 8.79399736e-01] [2.98859813e-01 6.27263021e-02 1.20600264e-01] [2.01140187e-01 4.37273698e-01 1.20600264e-01] [2.98859813e-01 4.37273698e-01 6.20600264e-01] [2.01140187e-01 6.27263021e-02 6.20600264e-01] [7.01140187e-01 4.37273698e-01 3.79399736e-01] [7.98859813e-01 6.27263021e-02 3.79399736e-01] [2.01140187e-01 5.62726302e-01 8.79399736e-01] [2.98859813e-01 9.37273698e-01 8.79399736e-01] [7.98859813e-01 5.62726302e-01 1.20600264e-01] [7.01140187e-01 9.37273698e-01 1.20600264e-01] [7.98859813e-01 9.37273698e-01 6.20600264e-01] [7.01140187e-01 5.62726302e-01 6.20600264e-01] [2.01140187e-01 9.37273698e-01 3.79399736e-01] [2.98859813e-01 5.62726302e-01 3.79399736e-01]] cellpar = Cell([7.629429579568276, 8.368492791843762, 11.365038938972253]) forces = [[ 7.52319841e-31 4.12598550e-31 5.60339682e-31] [-1.69271964e-30 -8.25197100e-31 1.40084920e-30] [ 3.76159920e-31 6.94648340e-31 1.82110397e-30] [ 0.00000000e+00 -4.12598550e-31 2.24135873e-30] [ 2.06887956e-30 -4.12598550e-31 5.60339682e-31] [-7.52319841e-31 -6.18897825e-31 1.61097658e-30] [ 3.76159920e-31 4.12598550e-31 1.68101904e-30] [-3.76159920e-31 -4.12598550e-31 2.24135873e-30] [-8.11386682e-09 -8.25197100e-31 1.12067936e-30] [ 8.11386682e-09 -4.12598550e-31 0.00000000e+00] [ 8.11386682e-09 3.61023731e-31 5.60339682e-31] [-8.11386682e-09 -3.61023731e-31 -5.60339682e-31] [ 8.11386682e-09 4.12598550e-31 0.00000000e+00] [-8.11386682e-09 3.61023731e-31 0.00000000e+00] [-8.11386682e-09 4.12598550e-31 0.00000000e+00] [ 8.11386682e-09 8.25197100e-31 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 -9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 -9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 -9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 -9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 9.08040405e-09] [ 0.00000000e+00 0.00000000e+00 9.08040405e-09] [-3.76159920e-31 -7.42677390e-30 1.85946916e-09] [-7.52319841e-31 1.32031536e-29 -1.85946916e-09] [-9.40399801e-32 1.07275623e-29 -1.85946916e-09] [ 2.53907946e-30 1.65039420e-30 1.85946916e-09] [-1.12847976e-30 9.90236520e-30 1.85946916e-09] [-1.50463968e-30 -3.30078840e-30 -1.85946916e-09] [-1.50463968e-30 -6.60157680e-30 -1.85946916e-09] [ 0.00000000e+00 -9.90236520e-30 1.85946916e-09] [-3.65473438e-10 8.59744650e-09 -5.88811284e-10] [ 3.65473438e-10 -8.59744650e-09 -5.88811284e-10] [ 3.65473438e-10 8.59744650e-09 5.88811284e-10] [-3.65473438e-10 -8.59744650e-09 5.88811284e-10] [ 3.65473438e-10 -8.59744650e-09 5.88811284e-10] [-3.65473438e-10 8.59744650e-09 5.88811284e-10] [-3.65473438e-10 -8.59744650e-09 -5.88811284e-10] [ 3.65473438e-10 8.59744650e-09 -5.88811284e-10] [-3.65473438e-10 8.59744650e-09 -5.88811284e-10] [ 3.65473438e-10 -8.59744650e-09 -5.88811284e-10] [ 3.65473438e-10 8.59744650e-09 5.88811284e-10] [-3.65473438e-10 -8.59744650e-09 5.88811284e-10] [ 3.65473438e-10 -8.59744650e-09 5.88811284e-10] [-3.65473438e-10 8.59744650e-09 5.88811284e-10] [-3.65473438e-10 -8.59744650e-09 -5.88811284e-10] [ 3.65473438e-10 8.59744650e-09 -5.88811284e-10]] stress = [-3.75434766e-11 3.22779203e-10 -7.27173154e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.775936938919733 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0