element(s):
['O', 'Si']
AFLOW prototype label:
A2B_tI24_98_ce_f
Parameter names:
['a', 'c/a', 'z1', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.6727', '1.9958221', '0.88359933', '0.71828716', '0.86129501']
model name:
Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['O', 'O', 'Si']
representative atom coordinates =  [[0.         0.         0.88359933]
 [0.28171284 0.71828716 0.        ]
 [0.86129501 0.25       0.125     ]]
spacegroup =  98
cell =  [[5.6727, 0, 0], [0, 5.6727, 0], [0, 0, 11.3217]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:09:22     -174.976891         1.709410
BFGS:    1 12:09:22     -175.349777         0.805196
BFGS:    2 12:09:22     -175.464094         0.544441
BFGS:    3 12:09:23     -175.500330         0.569635
BFGS:    4 12:09:23     -175.543585         0.531376
BFGS:    5 12:09:23     -175.550555         0.498516
BFGS:    6 12:09:24     -175.564907         0.421462
BFGS:    7 12:09:24     -175.579733         0.343542
BFGS:    8 12:09:24     -175.594138         0.283769
BFGS:    9 12:09:25     -175.607890         0.252630
BFGS:   10 12:09:25     -175.620066         0.193030
BFGS:   11 12:09:25     -175.629476         0.112344
BFGS:   12 12:09:26     -175.634390         0.056298
BFGS:   13 12:09:26     -175.634966         0.039101
BFGS:   14 12:09:26     -175.635222         0.037917
BFGS:   15 12:09:27     -175.635277         0.036388
BFGS:   16 12:09:27     -175.635565         0.029301
BFGS:   17 12:09:27     -175.636031         0.040929
BFGS:   18 12:09:28     -175.637004         0.055194
BFGS:   19 12:09:28     -175.638118         0.049423
BFGS:   20 12:09:28     -175.638787         0.022583
BFGS:   21 12:09:28     -175.638923         0.004467
BFGS:   22 12:09:29     -175.638932         0.000328
BFGS:   23 12:09:29     -175.638932         0.000071
BFGS:   24 12:09:30     -175.638932         0.000019
BFGS:   25 12:09:30     -175.638932         0.000004
BFGS:   26 12:09:30     -175.638932         0.000000
BFGS:   27 12:09:31     -175.638932         0.000000
BFGS:   28 12:09:31     -175.638932         0.000000
Minimization converged after 28 steps.
Maximum force component: 2.242008904917992e-10 eV/Angstrom
Maximum stress component: 3.4583306569370905e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis =  [[1.06310792e-32 1.09091399e-33 8.80870188e-01]
 [5.00000000e-01 5.00000000e-01 3.80870188e-01]
 [1.02722702e-32 5.00000000e-01 1.30870188e-01]
 [5.00000000e-01 2.95910420e-32 6.30870188e-01]
 [5.00000000e-01 0.00000000e+00 8.69129812e-01]
 [0.00000000e+00 5.00000000e-01 3.69129812e-01]
 [5.00000000e-01 5.00000000e-01 6.19129812e-01]
 [0.00000000e+00 3.64774366e-33 1.19129812e-01]
 [2.72393000e-01 7.27607000e-01 1.56898420e-16]
 [2.27607000e-01 7.72393000e-01 5.00000000e-01]
 [2.72393000e-01 7.72393000e-01 2.50000000e-01]
 [2.27607000e-01 7.27607000e-01 7.50000000e-01]
 [7.72393000e-01 2.27607000e-01 5.00000000e-01]
 [7.27607000e-01 2.72393000e-01 1.56898420e-16]
 [7.72393000e-01 2.72393000e-01 7.50000000e-01]
 [7.27607000e-01 2.27607000e-01 2.50000000e-01]
 [8.58121619e-01 2.50000000e-01 1.25000000e-01]
 [6.41878381e-01 2.50000000e-01 6.25000000e-01]
 [7.50000000e-01 3.58121619e-01 3.75000000e-01]
 [7.50000000e-01 1.41878381e-01 8.75000000e-01]
 [3.58121619e-01 7.50000000e-01 6.25000000e-01]
 [1.41878381e-01 7.50000000e-01 1.25000000e-01]
 [2.50000000e-01 8.58121619e-01 8.75000000e-01]
 [2.50000000e-01 6.41878381e-01 3.75000000e-01]]
cellpar =  Cell([[5.64936913127049, 3.9199280623808846e-36, -1.6253798332310775e-37], [3.896457023855545e-36, 5.6493691312704915, 3.367815257339327e-18], [-4.554459067854981e-36, 6.6944467769223616e-18, 11.52354213922277]])
forces =  [[ 2.78535403e-31  2.94555335e-29  5.02240705e-11]
 [ 2.78535403e-31  2.91769981e-29  5.02240705e-11]
 [-1.39267701e-31  2.94555335e-29  5.02240705e-11]
 [-1.39267701e-31  2.90377304e-29  5.02240705e-11]
 [-4.17803104e-31 -2.94555335e-29 -5.02240705e-11]
 [ 2.43718478e-31 -2.88984627e-29 -5.02240705e-11]
 [-1.39267701e-31 -2.94033081e-29 -5.02240705e-11]
 [ 1.98501008e-47 -2.94555335e-29 -5.02240705e-11]
 [ 1.71966247e-10 -1.71966247e-10 -1.02711272e-28]
 [-1.71966247e-10  1.71966247e-10  1.02515969e-28]
 [ 1.71966247e-10  1.71966247e-10  1.02515969e-28]
 [-1.71966247e-10 -1.71966247e-10 -1.02515969e-28]
 [ 1.71966247e-10 -1.71966247e-10 -1.02515969e-28]
 [-1.71966247e-10  1.71966247e-10  1.02658008e-28]
 [ 1.71966247e-10  1.71966247e-10  1.02231892e-28]
 [-1.71966247e-10 -1.71966247e-10 -1.02515969e-28]
 [ 2.24200890e-10  1.55236222e-46 -5.68154493e-31]
 [-2.24200890e-10 -6.96338507e-32 -1.13630899e-30]
 [ 1.54634812e-46  2.24200890e-10  1.35927750e-28]
 [-1.54634812e-46 -2.24200890e-10 -1.33797171e-28]
 [ 2.24200890e-10  1.39267701e-31 -1.13630899e-30]
 [-2.24200890e-10 -1.54576099e-46  1.70446348e-30]
 [ 1.54634812e-46  2.24200890e-10  1.36211828e-28]
 [-1.54634812e-46 -2.24200890e-10 -1.33655132e-28]]
stress =  [-1.24696045e-11 -1.24696045e-11 -3.45833066e-11  1.63693489e-26
  5.19424370e-47 -2.25308593e-62]
energy per atom =  -7.3182888192195295
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0