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 19:02:05     -174.976891        1.7094
BFGS:    1 19:02:05     -175.349777        0.8052
BFGS:    2 19:02:05     -175.464094        0.5444
BFGS:    3 19:02:06     -175.500330        0.5696
BFGS:    4 19:02:06     -175.543585        0.5314
BFGS:    5 19:02:06     -175.550555        0.4985
BFGS:    6 19:02:06     -175.564907        0.4215
BFGS:    7 19:02:06     -175.579733        0.3435
BFGS:    8 19:02:06     -175.594138        0.2838
BFGS:    9 19:02:06     -175.607890        0.2526
BFGS:   10 19:02:07     -175.620066        0.1930
BFGS:   11 19:02:07     -175.629476        0.1123
BFGS:   12 19:02:08     -175.634390        0.0563
BFGS:   13 19:02:08     -175.634966        0.0391
BFGS:   14 19:02:09     -175.635222        0.0379
BFGS:   15 19:02:09     -175.635277        0.0364
BFGS:   16 19:02:09     -175.635565        0.0293
BFGS:   17 19:02:10     -175.636031        0.0409
BFGS:   18 19:02:11     -175.637004        0.0552
BFGS:   19 19:02:12     -175.638118        0.0494
BFGS:   20 19:02:12     -175.638787        0.0226
BFGS:   21 19:02:13     -175.638923        0.0045
BFGS:   22 19:02:13     -175.638932        0.0003
BFGS:   23 19:02:14     -175.638932        0.0001
BFGS:   24 19:02:14     -175.638932        0.0000
BFGS:   25 19:02:15     -175.638932        0.0000
BFGS:   26 19:02:15     -175.638932        0.0000
BFGS:   27 19:02:15     -175.638932        0.0000
BFGS:   28 19:02:15     -175.638932        0.0000
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