element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP48_133_hjk_k Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.099', '0.89197714', '0.51238542', '0.88317054', '0.42647568', '0.66878448', '0.69215628', '0.46573827', '0.8070605', '0.81286038'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23761458 0. 0.25 ] [0.86682946 0.36682946 0. ] [0.17647568 0.91878448 0.94215628] [0.21573827 0.0570605 0.06286038]] spacegroup = 133 cell = [[9.099, 0, 0], [0, 9.099, 0], [0, 0, 8.1161]] ========================================= Step Time Energy fmax BFGS: 0 17:25:33 -434.981180 1.614883 BFGS: 1 17:25:33 -435.601781 0.856410 BFGS: 2 17:25:34 -435.866147 0.656864 BFGS: 3 17:25:34 -435.897675 0.594299 BFGS: 4 17:25:34 -435.923193 0.535283 BFGS: 5 17:25:34 -435.957098 0.467972 BFGS: 6 17:25:34 -435.996376 0.411879 BFGS: 7 17:25:35 -436.035882 0.369335 BFGS: 8 17:25:35 -436.075262 0.333800 BFGS: 9 17:25:35 -436.113546 0.301986 BFGS: 10 17:25:35 -436.149940 0.272139 BFGS: 11 17:25:35 -436.183868 0.249482 BFGS: 12 17:25:36 -436.214863 0.241466 BFGS: 13 17:25:36 -436.242577 0.226455 BFGS: 14 17:25:36 -436.266667 0.205643 BFGS: 15 17:25:36 -436.286942 0.179176 BFGS: 16 17:25:36 -436.303237 0.147255 BFGS: 17 17:25:37 -436.315594 0.109663 BFGS: 18 17:25:37 -436.324591 0.088052 BFGS: 19 17:25:37 -436.331088 0.110074 BFGS: 20 17:25:38 -436.341883 0.136430 BFGS: 21 17:25:38 -436.354155 0.139529 BFGS: 22 17:25:38 -436.363750 0.103688 BFGS: 23 17:25:39 -436.368908 0.059508 BFGS: 24 17:25:39 -436.371337 0.051951 BFGS: 25 17:25:39 -436.372474 0.043885 BFGS: 26 17:25:39 -436.372984 0.052819 BFGS: 27 17:25:39 -436.373368 0.058264 BFGS: 28 17:25:39 -436.373872 0.062472 BFGS: 29 17:25:39 -436.374479 0.064242 BFGS: 30 17:25:39 -436.375097 0.063048 BFGS: 31 17:25:39 -436.375724 0.060147 BFGS: 32 17:25:40 -436.376590 0.056448 BFGS: 33 17:25:40 -436.378185 0.056255 BFGS: 34 17:25:40 -436.381289 0.067684 BFGS: 35 17:25:40 -436.384966 0.090762 BFGS: 36 17:25:40 -436.388891 0.094296 BFGS: 37 17:25:40 -436.392782 0.078673 BFGS: 38 17:25:40 -436.395675 0.039463 BFGS: 39 17:25:40 -436.396241 0.011223 BFGS: 40 17:25:41 -436.396328 0.002224 BFGS: 41 17:25:41 -436.396340 0.000707 BFGS: 42 17:25:41 -436.396340 0.000210 BFGS: 43 17:25:41 -436.396340 0.000030 BFGS: 44 17:25:41 -436.396340 0.000008 BFGS: 45 17:25:41 -436.396340 0.000001 BFGS: 46 17:25:41 -436.396340 0.000000 BFGS: 47 17:25:41 -436.396340 0.000000 BFGS: 48 17:25:41 -436.396340 0.000000 Minimization converged after 48 steps. Maximum force component: 2.7453391437341078e-09 eV/Angstrom Maximum stress component: 8.233484840664948e-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', '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 = [[2.40480854e-01 2.26034231e-33 2.50000000e-01] [7.59519146e-01 1.63299093e-33 2.50000000e-01] [5.00000000e-01 7.40480854e-01 7.50000000e-01] [5.00000000e-01 2.59519146e-01 7.50000000e-01] [2.59519146e-01 5.00000000e-01 2.50000000e-01] [7.40480854e-01 5.00000000e-01 2.50000000e-01] [4.88063754e-17 7.59519146e-01 7.50000000e-01] [4.88063754e-17 2.40480854e-01 7.50000000e-01] [8.70949125e-01 3.70949125e-01 7.65294686e-34] [1.29050875e-01 6.29050875e-01 6.17240860e-33] [1.29050875e-01 3.70949125e-01 5.00000000e-01] [8.70949125e-01 6.29050875e-01 5.00000000e-01] [6.29050875e-01 1.29050875e-01 5.00000000e-01] [3.70949125e-01 8.70949125e-01 5.00000000e-01] [3.70949125e-01 1.29050875e-01 0.00000000e+00] [6.29050875e-01 8.70949125e-01 0.00000000e+00] [1.73412514e-01 9.15648374e-01 9.44895658e-01] [8.26587486e-01 8.43516260e-02 9.44895658e-01] [5.84351626e-01 6.73412514e-01 4.44895658e-01] [4.15648374e-01 3.26587486e-01 4.44895658e-01] [8.26587486e-01 9.15648374e-01 5.55104342e-01] [1.73412514e-01 8.43516260e-02 5.55104342e-01] [4.15648374e-01 6.73412514e-01 5.51043416e-02] [5.84351626e-01 3.26587486e-01 5.51043416e-02] [3.26587486e-01 5.84351626e-01 5.55104342e-01] [6.73412514e-01 4.15648374e-01 5.55104342e-01] [9.15648374e-01 8.26587486e-01 5.51043416e-02] [8.43516260e-02 1.73412514e-01 5.51043416e-02] [6.73412514e-01 5.84351626e-01 9.44895658e-01] [3.26587486e-01 4.15648374e-01 9.44895658e-01] [8.43516260e-02 8.26587486e-01 4.44895658e-01] [9.15648374e-01 1.73412514e-01 4.44895658e-01] [2.19199741e-01 5.41848785e-02 6.19750275e-02] [7.80800259e-01 9.45815121e-01 6.19750275e-02] [4.45815121e-01 7.19199741e-01 5.61975028e-01] [5.54184879e-01 2.80800259e-01 5.61975028e-01] [7.80800259e-01 5.41848785e-02 4.38024972e-01] [2.19199741e-01 9.45815121e-01 4.38024972e-01] [5.54184879e-01 7.19199741e-01 9.38024972e-01] [4.45815121e-01 2.80800259e-01 9.38024972e-01] [2.80800259e-01 4.45815121e-01 4.38024972e-01] [7.19199741e-01 5.54184879e-01 4.38024972e-01] [5.41848785e-02 7.80800259e-01 9.38024972e-01] [9.45815121e-01 2.19199741e-01 9.38024972e-01] [7.19199741e-01 4.45815121e-01 6.19750275e-02] [2.80800259e-01 5.54184879e-01 6.19750275e-02] [9.45815121e-01 7.80800259e-01 5.61975028e-01] [5.41848785e-02 2.19199741e-01 5.61975028e-01]] cellpar = Cell([[8.936398116594974, -3.201553232529782e-36, 1.6333420268509937e-41], [-5.510721682340338e-37, 8.93639811659497, -1.1420243935580312e-20], [1.584780669997451e-39, -1.0106980886550297e-20, 8.026533300530605]]) forces = [[-6.86237064e-10 2.20299222e-31 -1.97869323e-30] [ 6.86237064e-10 1.10149611e-31 3.04224084e-30] [ 4.23175134e-47 -6.86237064e-10 2.45992924e-30] [-4.23175134e-47 6.86237064e-10 -8.76974656e-31] [ 6.86237064e-10 -2.45855717e-46 3.56164781e-30] [-6.86237064e-10 1.10149611e-31 -2.37443187e-30] [-1.37687014e-31 6.86237064e-10 -8.54973654e-32] [-8.26122083e-32 -6.86237064e-10 8.76974656e-31] [-1.11381626e-09 -1.11381626e-09 2.36182303e-31] [ 1.11381626e-09 1.11381626e-09 -1.91807155e-30] [ 1.11381626e-09 -1.11381626e-09 -1.59556343e-31] [-1.11381626e-09 1.11381626e-09 -3.79783011e-30] [ 1.11381626e-09 1.11381626e-09 -1.02765959e-30] [-1.11381626e-09 -1.11381626e-09 2.21487553e-30] [-1.11381626e-09 1.11381626e-09 -2.36182303e-31] [ 1.11381626e-09 -1.11381626e-09 2.21487553e-30] [ 1.34832000e-09 -6.86983741e-11 1.64230598e-09] [-1.34832000e-09 6.86983741e-11 1.64230598e-09] [ 6.86983741e-11 1.34832000e-09 1.64230598e-09] [-6.86983741e-11 -1.34832000e-09 1.64230598e-09] [-1.34832000e-09 -6.86983741e-11 -1.64230598e-09] [ 1.34832000e-09 6.86983741e-11 -1.64230598e-09] [-6.86983741e-11 1.34832000e-09 -1.64230598e-09] [ 6.86983741e-11 -1.34832000e-09 -1.64230598e-09] [-1.34832000e-09 6.86983741e-11 -1.64230598e-09] [ 1.34832000e-09 -6.86983741e-11 -1.64230598e-09] [-6.86983741e-11 -1.34832000e-09 -1.64230598e-09] [ 6.86983741e-11 1.34832000e-09 -1.64230598e-09] [ 1.34832000e-09 6.86983741e-11 1.64230598e-09] [-1.34832000e-09 -6.86983741e-11 1.64230598e-09] [ 6.86983741e-11 -1.34832000e-09 1.64230598e-09] [-6.86983741e-11 1.34832000e-09 1.64230598e-09] [-2.10832370e-09 -2.74533914e-09 5.72041629e-10] [ 2.10832370e-09 2.74533914e-09 5.72041629e-10] [ 2.74533914e-09 -2.10832370e-09 5.72041629e-10] [-2.74533914e-09 2.10832370e-09 5.72041629e-10] [ 2.10832370e-09 -2.74533914e-09 -5.72041629e-10] [-2.10832370e-09 2.74533914e-09 -5.72041629e-10] [-2.74533914e-09 -2.10832370e-09 -5.72041629e-10] [ 2.74533914e-09 2.10832370e-09 -5.72041629e-10] [ 2.10832370e-09 2.74533914e-09 -5.72041629e-10] [-2.10832370e-09 -2.74533914e-09 -5.72041629e-10] [-2.74533914e-09 2.10832370e-09 -5.72041629e-10] [ 2.74533914e-09 -2.10832370e-09 -5.72041629e-10] [-2.10832370e-09 2.74533914e-09 5.72041629e-10] [ 2.10832370e-09 -2.74533914e-09 5.72041629e-10] [ 2.74533914e-09 2.10832370e-09 5.72041629e-10] [-2.74533914e-09 -2.10832370e-09 5.72041629e-10]] stress = [ 6.47074290e-11 6.47074290e-11 8.23348484e-11 1.21692491e-29 -5.49895186e-33 -4.19503212e-52] energy per atom = -9.091590424607201 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0