element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI12_122_d_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.0585', '1.4508649', '0.91281159']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'Si']
representative atom coordinates =  [[0.91281159 0.25       0.125     ]
 [0.         0.         0.        ]]
spacegroup =  122
cell =  [[5.0585, 0, 0], [0, 5.0585, 0], [0, 0, 7.3392]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 13:47:02      -18.640055         0.211276
BFGS:    1 13:47:02      -18.641834         0.207051
BFGS:    2 13:47:02      -18.662735         0.136909
BFGS:    3 13:47:02      -18.669249         0.094181
BFGS:    4 13:47:02      -18.670501         0.097398
BFGS:    5 13:47:02      -18.682258         0.105483
BFGS:    6 13:47:02      -18.693981         0.100351
BFGS:    7 13:47:02      -18.704759         0.082617
BFGS:    8 13:47:02      -18.713066         0.060453
BFGS:    9 13:47:02      -18.716746         0.069213
BFGS:   10 13:47:02      -18.716871         0.065558
BFGS:   11 13:47:02      -18.717097         0.056835
BFGS:   12 13:47:02      -18.717296         0.051828
BFGS:   13 13:47:02      -18.718126         0.038267
BFGS:   14 13:47:02      -18.719614         0.047113
BFGS:   15 13:47:02      -18.721578         0.047639
BFGS:   16 13:47:02      -18.723669         0.038471
BFGS:   17 13:47:02      -18.725388         0.015484
BFGS:   18 13:47:02      -18.725653         0.006014
BFGS:   19 13:47:02      -18.725688         0.000904
BFGS:   20 13:47:02      -18.725690         0.000068
BFGS:   21 13:47:02      -18.725690         0.000004
BFGS:   22 13:47:02      -18.725690         0.000000
BFGS:   23 13:47:02      -18.725690         0.000000
Minimization converged after 23 steps.
Maximum force component: 2.503304052763056e-10 eV/Angstrom
Maximum stress component: 6.796172484338088e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[9.01783285e-01 2.50000000e-01 1.25000000e-01]
 [9.82167149e-02 7.50000000e-01 1.25000000e-01]
 [2.50000000e-01 9.82167149e-02 8.75000000e-01]
 [7.50000000e-01 9.01783285e-01 8.75000000e-01]
 [5.98216715e-01 2.50000000e-01 6.25000000e-01]
 [4.01783285e-01 7.50000000e-01 6.25000000e-01]
 [7.50000000e-01 5.98216715e-01 3.75000000e-01]
 [2.50000000e-01 4.01783285e-01 3.75000000e-01]
 [0.00000000e+00 3.91046661e-36 0.00000000e+00]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]]
cellpar =  Cell([[4.863051951560398, -3.6748936036496937e-38, 1.2121344200050919e-39], [-1.0929762472260338e-37, 4.863051951560397, -1.0946425579994897e-17], [3.761434265537124e-38, -1.5149548231596603e-17, 7.362681489783633]])
forces =  [[-2.50330405e-10  4.79533946e-31 -3.63008224e-31]
 [ 2.50330405e-10 -1.79825230e-31 -1.81504112e-31]
 [ 2.99708716e-31  2.50330405e-10 -5.63546139e-28]
 [-1.19883486e-31 -2.50330405e-10  5.63557483e-28]
 [ 2.50330405e-10 -2.32274255e-31 -9.07520560e-32]
 [-2.50330405e-10  4.79533946e-31 -2.26880140e-31]
 [ 4.79533946e-31  2.50330405e-10 -5.63478075e-28]
 [ 7.19300918e-31 -2.50330405e-10  5.62933563e-28]
 [-2.39766973e-31 -1.49854358e-32  9.07520560e-32]
 [-2.39766973e-31 -1.49854358e-32  9.07520560e-32]
 [-2.39766973e-31  1.86732599e-49 -9.07520560e-32]
 [-2.39766973e-31  1.86732599e-49 -9.07520560e-32]]
stress =  [-4.48914406e-12 -4.48914406e-12 -6.79617248e-11 -1.93236976e-26
 -7.72924813e-49 -1.95489772e-64]
energy per atom =  -1.5604741303099958
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0