element(s):
['O', 'Si']
AFLOW prototype label:
A2B_hP12_194_cg_f
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.2773', '1.629337', '0.43768244']
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 =  [[0.33333333 0.66666667 0.25      ]
 [0.5        0.         0.        ]
 [0.33333333 0.66666667 0.43768244]]
spacegroup =  194
cell =  [[5.2773, 0, 0], [-2.63865, 4.5702758633916, 0], [0, 0, 8.5985]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:29:37     -232.315978         0.367782
BFGS:    1 17:29:37     -232.327874         0.345312
BFGS:    2 17:29:37     -232.361051         0.121734
BFGS:    3 17:29:37     -232.365949         0.024936
BFGS:    4 17:29:37     -232.365966         0.010049
BFGS:    5 17:29:37     -232.365967         0.011824
BFGS:    6 17:29:37     -232.365974         0.012154
BFGS:    7 17:29:37     -232.365978         0.013311
BFGS:    8 17:29:38     -232.365982         0.016105
BFGS:    9 17:29:38     -232.366105         0.010170
BFGS:   10 17:29:38     -232.366036         0.002760
BFGS:   11 17:29:38     -232.366038         0.000187
BFGS:   12 17:29:38     -232.366038         0.000014
BFGS:   13 17:29:38     -232.366035         0.000001
BFGS:   14 17:29:38     -232.366036         0.000000
BFGS:   15 17:29:38     -232.366036         0.000000
BFGS:   16 17:29:38     -232.366036         0.000000
Minimization converged after 16 steps.
Maximum force component: 6.9814689862557344e-09 eV/Angstrom
Maximum stress component: 1.4300732108495492e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [4.99999997e-01 3.33333335e-09 1.22106280e-54]
 [9.99999997e-01 5.00000003e-01 0.00000000e+00]
 [4.99999997e-01 5.00000003e-01 4.57898548e-55]
 [4.99999997e-01 3.33333335e-09 5.00000000e-01]
 [9.99999997e-01 5.00000003e-01 5.00000000e-01]
 [4.99999997e-01 5.00000003e-01 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 4.37594484e-01]
 [6.66666663e-01 3.33333337e-01 9.37594484e-01]
 [6.66666663e-01 3.33333337e-01 5.62405516e-01]
 [3.33333330e-01 6.66666670e-01 6.24055160e-02]]
cellpar =  Cell([[5.239318593775507, -3.454163523867065e-19, -1.3623805416802553e-37], [-2.6196592968877535, 4.53738300072975, 1.2221840133751694e-37], [2.7938105559259153e-37, -2.203632767674996e-36, 8.55032778942675]])
forces =  [[ 9.18303302e-69 -7.24316558e-68  2.81042472e-31]
 [-9.18303302e-69  7.24316558e-68 -2.81042472e-31]
 [ 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]
 [-2.77367217e-22  1.60138037e-22  6.98146899e-09]
 [ 3.00481152e-22 -1.20103528e-22  6.98146899e-09]
 [ 2.77367217e-22 -1.60138037e-22 -6.98146899e-09]
 [-3.00481152e-22  1.20103528e-22 -6.98146899e-09]]
stress =  [ 7.65925957e-11  7.65925957e-11 -1.43007321e-10  8.68410075e-33
  3.66861066e-34 -1.47148535e-24]
energy per atom =  -19.36383632162641
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0