element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI48_206_ad_c Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.5832', '0.60767507', '0.17528056'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.17528056 0. 0.25 ] [0.10767507 0.10767507 0.10767507]] spacegroup = 206 cell = [[8.5832, 0, 0], [0, 8.5832, 0], [0, 0, 8.5832]] ========================================= Step Time Energy fmax BFGS: 0 14:55:45 -930.876849 1.2442 BFGS: 1 14:55:45 -931.549938 0.8254 BFGS: 2 14:55:45 -931.953015 0.5611 BFGS: 3 14:55:45 -932.120848 0.6220 BFGS: 4 14:55:45 -932.272992 0.2836 BFGS: 5 14:55:45 -932.287972 0.1164 BFGS: 6 14:55:45 -932.289953 0.1240 BFGS: 7 14:55:45 -932.291336 0.1312 BFGS: 8 14:55:45 -932.296047 0.1423 BFGS: 9 14:55:45 -932.306033 0.1785 BFGS: 10 14:55:45 -932.318813 0.2195 BFGS: 11 14:55:46 -932.332549 0.2311 BFGS: 12 14:55:46 -932.345892 0.2235 BFGS: 13 14:55:46 -932.358626 0.2017 BFGS: 14 14:55:46 -932.376683 0.1686 BFGS: 15 14:55:46 -932.386006 0.1280 BFGS: 16 14:55:46 -932.392766 0.0796 BFGS: 17 14:55:46 -932.395755 0.0231 BFGS: 18 14:55:46 -932.396254 0.0035 BFGS: 19 14:55:46 -932.396228 0.0014 BFGS: 20 14:55:46 -932.396155 0.0000 BFGS: 21 14:55:46 -932.396143 0.0000 BFGS: 22 14:55:46 -932.396164 0.0000 BFGS: 23 14:55:46 -932.396167 0.0000 BFGS: 24 14:55:46 -932.396161 0.0000 BFGS: 25 14:55:46 -932.396161 0.0000 BFGS: 26 14:55:46 -932.396176 0.0000 BFGS: 27 14:55:46 -932.396144 0.0000 BFGS: 28 14:55:46 -932.396173 0.0000 BFGS: 29 14:55:46 -932.396173 0.0000 BFGS: 30 14:55:47 -932.396172 0.0000 BFGS: 31 14:55:47 -932.396171 0.0000 BFGS: 32 14:55:47 -932.396171 0.0000 BFGS: 33 14:55:47 -932.396175 0.0000 BFGS: 34 14:55:47 -932.396166 0.0000 BFGS: 35 14:55:47 -932.396170 0.0000 BFGS: 36 14:55:47 -932.396170 0.0000 BFGS: 37 14:55:47 -932.396170 0.0000 BFGS: 38 14:55:47 -932.396170 0.0000 BFGS: 39 14:55:47 -932.396170 0.0000 BFGS: 40 14:55:47 -932.396170 0.0000 Minimization converged after 40 steps. Maximum force component: 5.313347274998961e-09 eV/Angstrom Maximum stress component: 7.026303291088065e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [1.71085871e-01 0.00000000e+00 2.50000000e-01] [3.28914129e-01 0.00000000e+00 7.50000000e-01] [8.28914129e-01 5.00000000e-01 2.50000000e-01] [6.71085871e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.71085871e-01 1.00113037e-36] [7.50000000e-01 3.28914129e-01 1.60167331e-38] [2.50000000e-01 8.28914129e-01 5.00000000e-01] [7.50000000e-01 6.71085871e-01 5.00000000e-01] [4.26144746e-34 2.50000000e-01 1.71085871e-01] [0.00000000e+00 7.50000000e-01 3.28914129e-01] [5.00000000e-01 2.50000000e-01 8.28914129e-01] [5.00000000e-01 7.50000000e-01 6.71085871e-01] [8.28914129e-01 2.35413732e-34 7.50000000e-01] [6.71085871e-01 2.33775709e-34 2.50000000e-01] [1.71085871e-01 5.00000000e-01 7.50000000e-01] [3.28914129e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 8.28914129e-01 0.00000000e+00] [2.50000000e-01 6.71085871e-01 0.00000000e+00] [7.50000000e-01 1.71085871e-01 5.00000000e-01] [2.50000000e-01 3.28914129e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 8.28914129e-01] [1.57161546e-34 2.50000000e-01 6.71085871e-01] [5.00000000e-01 7.50000000e-01 1.71085871e-01] [5.00000000e-01 2.50000000e-01 3.28914129e-01] [1.08933516e-01 1.08933516e-01 1.08933516e-01] [3.91066484e-01 8.91066484e-01 6.08933516e-01] [8.91066484e-01 6.08933516e-01 3.91066484e-01] [6.08933516e-01 3.91066484e-01 8.91066484e-01] [6.08933516e-01 6.08933516e-01 6.08933516e-01] [8.91066484e-01 3.91066484e-01 1.08933516e-01] [3.91066484e-01 1.08933516e-01 8.91066484e-01] [1.08933516e-01 8.91066484e-01 3.91066484e-01] [8.91066484e-01 8.91066484e-01 8.91066484e-01] [6.08933516e-01 1.08933516e-01 3.91066484e-01] [1.08933516e-01 3.91066484e-01 6.08933516e-01] [3.91066484e-01 6.08933516e-01 1.08933516e-01] [3.91066484e-01 3.91066484e-01 3.91066484e-01] [1.08933516e-01 6.08933516e-01 8.91066484e-01] [6.08933516e-01 8.91066484e-01 1.08933516e-01] [8.91066484e-01 1.08933516e-01 6.08933516e-01]] cellpar = Cell([[8.483510537615313, 1.4468164801408015e-37, 0.0], [-1.3888539283169248e-36, 8.483510537615313, 0.0], [0.0, 0.0, 8.483510537615313]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.31334727e-09 2.33913181e-24 -5.23965526e-22] [ 5.31334727e-09 -5.84782954e-24 1.87130545e-22] [ 5.31334727e-09 5.26304658e-24 -1.49704436e-22] [-5.31334727e-09 -1.75434886e-24 -2.99408872e-22] [ 1.87130545e-22 -5.31334727e-09 2.92391477e-24] [-6.36243854e-22 5.31334727e-09 2.92391477e-24] [ 3.74261090e-22 5.31334727e-09 5.84782954e-24] [-1.16020938e-21 -5.31334727e-09 -3.50869772e-24] [ 2.33913181e-24 1.49704436e-22 -5.31334727e-09] [ 2.92391477e-24 2.61982763e-22 5.31334727e-09] [ 5.84782954e-24 4.11687199e-22 5.31334727e-09] [-2.92391477e-24 -4.86539417e-22 -5.31334727e-09] [ 5.31334727e-09 9.06162416e-47 -2.24556654e-22] [-5.31334727e-09 -5.84782954e-24 -3.74261090e-23] [-5.31334727e-09 -5.26304658e-24 -2.99408872e-22] [ 5.31334727e-09 -4.09348068e-24 -1.49704436e-22] [-1.23506160e-21 5.31334727e-09 1.75434886e-24] [-4.11687199e-22 -5.31334727e-09 2.92391477e-24] [ 3.74261090e-22 -5.31334727e-09 3.50869772e-24] [-3.74261090e-23 5.31334727e-09 5.84782954e-24] [ 7.01739544e-24 -5.98817744e-22 5.31334727e-09] [ 2.92391477e-24 1.87130545e-22 -5.31334727e-09] [ 3.50869772e-24 -2.61982763e-22 -5.31334727e-09] [ 5.84782954e-25 2.61982763e-22 5.31334727e-09] [-4.70656943e-09 -4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 -4.70656943e-09 4.70656943e-09] [-4.70656943e-09 4.70656943e-09 4.70656943e-09] [-4.70656943e-09 -4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 -4.70656943e-09 4.70656943e-09] [-4.70656943e-09 4.70656943e-09 4.70656943e-09] [ 4.70656943e-09 4.70656943e-09 4.70656943e-09] [-4.70656943e-09 -4.70656943e-09 4.70656943e-09] [-4.70656943e-09 4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 -4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 4.70656943e-09 4.70656943e-09] [-4.70656943e-09 -4.70656943e-09 4.70656943e-09] [-4.70656943e-09 4.70656943e-09 -4.70656943e-09] [ 4.70656943e-09 -4.70656943e-09 -4.70656943e-09]] stress = [-7.02630329e-10 -7.02630329e-10 -7.02630329e-10 0.00000000e+00 0.00000000e+00 -9.35336618e-31] energy per atom = -19.424920218087262 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0