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 17:20:56 -930.876849 1.244167 BFGS: 1 17:20:56 -931.549938 0.825387 BFGS: 2 17:20:57 -931.953015 0.561104 BFGS: 3 17:20:57 -932.120848 0.621967 BFGS: 4 17:20:57 -932.272992 0.283598 BFGS: 5 17:20:57 -932.287972 0.116421 BFGS: 6 17:20:58 -932.289953 0.123976 BFGS: 7 17:20:58 -932.291336 0.131239 BFGS: 8 17:20:58 -932.296047 0.142305 BFGS: 9 17:20:58 -932.306033 0.178450 BFGS: 10 17:20:59 -932.318813 0.219471 BFGS: 11 17:20:59 -932.332549 0.231146 BFGS: 12 17:21:00 -932.345892 0.223534 BFGS: 13 17:21:00 -932.358626 0.201735 BFGS: 14 17:21:01 -932.376683 0.168645 BFGS: 15 17:21:01 -932.386006 0.127994 BFGS: 16 17:21:01 -932.392766 0.079580 BFGS: 17 17:21:01 -932.395755 0.023051 BFGS: 18 17:21:02 -932.396254 0.003547 BFGS: 19 17:21:02 -932.396228 0.001403 BFGS: 20 17:21:02 -932.396155 0.000046 BFGS: 21 17:21:02 -932.396143 0.000005 BFGS: 22 17:21:03 -932.396164 0.000000 BFGS: 23 17:21:03 -932.396167 0.000000 BFGS: 24 17:21:03 -932.396161 0.000005 BFGS: 25 17:21:03 -932.396161 0.000000 BFGS: 26 17:21:04 -932.396176 0.000000 BFGS: 27 17:21:04 -932.396144 0.000001 BFGS: 28 17:21:04 -932.396173 0.000001 BFGS: 29 17:21:04 -932.396173 0.000000 BFGS: 30 17:21:05 -932.396172 0.000000 BFGS: 31 17:21:05 -932.396171 0.000000 BFGS: 32 17:21:05 -932.396171 0.000000 BFGS: 33 17:21:06 -932.396175 0.000000 BFGS: 34 17:21:06 -932.396166 0.000000 BFGS: 35 17:21:06 -932.396170 0.000000 BFGS: 36 17:21:06 -932.396170 0.000000 BFGS: 37 17:21:06 -932.396170 0.000000 BFGS: 38 17:21:06 -932.396170 0.000000 BFGS: 39 17:21:07 -932.396170 0.000000 BFGS: 40 17:21:07 -932.396170 0.000000 Minimization converged after 40 steps. Maximum force component: 5.313337692418451e-09 eV/Angstrom Maximum stress component: 7.026312519945937e-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] [5.90726423e-53 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.90726423e-53 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 5.25604185e-34 2.50000000e-01] [3.28914129e-01 5.25825339e-34 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 0.00000000e+00] [7.50000000e-01 3.28914129e-01 0.00000000e+00] [2.50000000e-01 8.28914129e-01 5.00000000e-01] [7.50000000e-01 6.71085871e-01 5.00000000e-01] [6.06956489e-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 0.00000000e+00 7.50000000e-01] [6.71085871e-01 0.00000000e+00 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 3.07002213e-36] [2.50000000e-01 6.71085871e-01 2.33530132e-36] [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] [4.67200730e-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([[8.483510537615308, -1.3886957293455746e-36, 0.0], [2.2628760486607722e-36, 8.483510537615308, 0.0], [0.0, 0.0, 8.483510537615308]]) 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] [-5.31333769e-09 -2.92391477e-24 6.36243854e-22] [ 5.31333769e-09 8.18696135e-24 -6.36243854e-22] [ 5.31333769e-09 1.16956591e-24 -3.74261090e-22] [-5.31333769e-09 1.22804420e-23 -4.49113308e-22] [-1.41726996e-45 -5.31333769e-09 -7.01739544e-24] [-7.48522181e-22 5.31333769e-09 8.77174430e-24] [-6.36243854e-22 5.31333769e-09 1.16956591e-24] [ 8.98226617e-22 -5.31333769e-09 -1.16956591e-24] [-7.01739544e-24 5.98817744e-22 -5.31333769e-09] [ 9.35652726e-24 -7.11096072e-22 5.31333769e-09] [ 5.84782954e-25 -9.35652726e-22 5.31333769e-09] [-1.75434886e-24 2.99408872e-22 -5.31333769e-09] [ 5.31333769e-09 2.92391477e-24 -4.86539417e-22] [-5.31333769e-09 -4.67826363e-24 -3.74261090e-23] [-5.31333769e-09 7.01739544e-24 2.24556654e-22] [ 5.31333769e-09 -5.26304658e-24 2.99408872e-22] [ 5.98817744e-22 5.31333769e-09 -2.33913181e-24] [ 7.48522181e-22 -5.31333769e-09 -4.09348068e-24] [-8.60800508e-22 -5.31333769e-09 -3.50869772e-24] [-2.99408872e-22 5.31333769e-09 -1.16956591e-24] [-2.33913181e-24 5.98817744e-22 5.31333769e-09] [-4.67826363e-24 7.11096072e-22 -5.31333769e-09] [-2.92391477e-24 -8.60800508e-22 -5.31333769e-09] [-5.84782954e-25 2.99408872e-22 5.31333769e-09] [-4.70655912e-09 -4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 -4.70655912e-09 4.70655912e-09] [-4.70655912e-09 4.70655912e-09 4.70655912e-09] [-4.70655912e-09 -4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 -4.70655912e-09 4.70655912e-09] [-4.70655912e-09 4.70655912e-09 4.70655912e-09] [ 4.70655912e-09 4.70655912e-09 4.70655912e-09] [-4.70655912e-09 -4.70655912e-09 4.70655912e-09] [-4.70655912e-09 4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 -4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 4.70655912e-09 4.70655912e-09] [-4.70655912e-09 -4.70655912e-09 4.70655912e-09] [-4.70655912e-09 4.70655912e-09 -4.70655912e-09] [ 4.70655912e-09 -4.70655912e-09 -4.70655912e-09]] stress = [-7.02631252e-10 -7.02631252e-10 -7.02631252e-10 0.00000000e+00 0.00000000e+00 7.77153264e-62] energy per atom = -19.424920218087326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0