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 09:22:01 -420.623738 1.2892 BFGS: 1 09:22:01 -420.871836 0.5312 BFGS: 2 09:22:01 -420.925110 0.4532 BFGS: 3 09:22:01 -420.941129 0.4079 BFGS: 4 09:22:01 -420.963181 0.3062 BFGS: 5 09:22:01 -420.969113 0.2737 BFGS: 6 09:22:01 -420.978386 0.2326 BFGS: 7 09:22:01 -420.990578 0.1963 BFGS: 8 09:22:01 -421.006672 0.2346 BFGS: 9 09:22:01 -421.023594 0.2532 BFGS: 10 09:22:01 -421.040974 0.2500 BFGS: 11 09:22:01 -421.058178 0.2330 BFGS: 12 09:22:01 -421.074561 0.2060 BFGS: 13 09:22:01 -421.089672 0.1724 BFGS: 14 09:22:01 -421.102980 0.1344 BFGS: 15 09:22:01 -421.114246 0.1646 BFGS: 16 09:22:01 -421.123209 0.1938 BFGS: 17 09:22:01 -421.129876 0.2200 BFGS: 18 09:22:01 -421.134629 0.2410 BFGS: 19 09:22:01 -421.138133 0.2485 BFGS: 20 09:22:01 -421.143083 0.2422 BFGS: 21 09:22:02 -421.151163 0.2127 BFGS: 22 09:22:02 -421.161160 0.2022 BFGS: 23 09:22:02 -421.172132 0.2382 BFGS: 24 09:22:02 -421.184180 0.2433 BFGS: 25 09:22:02 -421.194570 0.2313 BFGS: 26 09:22:02 -421.203913 0.2121 BFGS: 27 09:22:02 -421.212412 0.1891 BFGS: 28 09:22:02 -421.220007 0.1638 BFGS: 29 09:22:02 -421.226635 0.1371 BFGS: 30 09:22:02 -421.232223 0.1092 BFGS: 31 09:22:02 -421.236665 0.0802 BFGS: 32 09:22:02 -421.239850 0.0503 BFGS: 33 09:22:02 -421.241665 0.0337 BFGS: 34 09:22:02 -421.242047 0.0327 BFGS: 35 09:22:02 -421.242091 0.0326 BFGS: 36 09:22:02 -421.242345 0.0310 BFGS: 37 09:22:02 -421.242537 0.0294 BFGS: 38 09:22:02 -421.243119 0.0362 BFGS: 39 09:22:02 -421.243892 0.0402 BFGS: 40 09:22:02 -421.244655 0.0272 BFGS: 41 09:22:02 -421.244935 0.0086 BFGS: 42 09:22:02 -421.244972 0.0009 BFGS: 43 09:22:02 -421.244973 0.0001 BFGS: 44 09:22:02 -421.244973 0.0000 BFGS: 45 09:22:02 -421.244973 0.0000 BFGS: 46 09:22:02 -421.244973 0.0000 BFGS: 47 09:22:02 -421.244973 0.0000 BFGS: 48 09:22:02 -421.244973 0.0000 BFGS: 49 09:22:02 -421.244973 0.0000 BFGS: 50 09:22:02 -421.244973 0.0000 Minimization converged after 50 steps. Maximum force component: 9.08038715920212e-09 eV/Angstrom Maximum stress component: 3.227791731549324e-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 0.00000000e+00 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 2.60694165e-33 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 2.63032154e-33 7.50000000e-01] [2.08188517e-01 0.00000000e+00 0.00000000e+00] [2.91811483e-01 5.00000000e-01 7.05298045e-37] [7.91811483e-01 8.22846046e-38 2.64485798e-36] [7.08188517e-01 5.00000000e-01 0.00000000e+00] [7.91811483e-01 5.00000000e-01 5.00000000e-01] [7.08188517e-01 0.00000000e+00 5.00000000e-01] [2.08188517e-01 5.00000000e-01 5.00000000e-01] [2.91811483e-01 2.31649730e-36 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, 8.36849279184376, 11.365038938972253]) forces = [[-7.52319841e-31 -8.25197100e-31 1.12067936e-30] [-1.50463968e-30 4.12598550e-31 2.80169841e-31] [-7.52319841e-31 -8.25197100e-31 0.00000000e+00] [-4.93709895e-31 4.12598550e-31 5.60339682e-31] [ 1.50463968e-30 0.00000000e+00 0.00000000e+00] [ 7.52319841e-31 -1.44409492e-30 2.64410287e-30] [ 5.64239880e-31 0.00000000e+00 1.12067936e-30] [-7.52319841e-31 6.44685234e-31 -5.60339682e-31] [-8.11389470e-09 -8.25197100e-31 1.12067936e-30] [ 8.11389470e-09 8.25197100e-31 0.00000000e+00] [ 8.11389470e-09 6.70472644e-31 1.12067936e-30] [-8.11389470e-09 -8.25197100e-31 0.00000000e+00] [ 8.11389470e-09 8.25197100e-31 -1.12067936e-30] [-8.11389470e-09 -4.12598550e-31 -1.12067936e-30] [-8.11389470e-09 -2.06299275e-31 -1.12067936e-30] [ 8.11389470e-09 8.25197100e-31 -1.12067936e-30] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 -9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [ 0.00000000e+00 0.00000000e+00 9.08038716e-09] [-4.70199900e-32 3.30078840e-30 1.85945231e-09] [ 9.40399801e-31 0.00000000e+00 -1.85945231e-09] [-1.88079960e-31 -3.30078840e-30 -1.85945231e-09] [ 7.52319841e-31 1.65039420e-30 1.85945231e-09] [ 8.46359821e-31 -3.30078840e-30 1.85945231e-09] [-2.58609945e-31 0.00000000e+00 -1.85945231e-09] [ 5.64239880e-31 2.47559130e-30 -1.85945231e-09] [-3.76159920e-31 -1.65039420e-30 1.85945231e-09] [-3.65477881e-10 8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 5.88855790e-10] [-3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 -5.88855790e-10] [-3.65477881e-10 8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 5.88855790e-10] [ 3.65477881e-10 -8.59750195e-09 5.88855790e-10] [-3.65477881e-10 8.59750195e-09 5.88855790e-10] [-3.65477881e-10 -8.59750195e-09 -5.88855790e-10] [ 3.65477881e-10 8.59750195e-09 -5.88855790e-10]] stress = [-3.75443856e-11 3.22779173e-10 -7.27181435e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.775936938919724 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0