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_CarreHorbachIspas_2008_SiO__SM_886641404623_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 16:09:13     -164.477106         0.166130
BFGS:    1 16:09:13     -164.477966         0.150037
BFGS:    2 16:09:13     -164.482829         0.104952
BFGS:    3 16:09:13     -164.483506         0.066855
BFGS:    4 16:09:13     -164.483713         0.009939
BFGS:    5 16:09:13     -164.483720         0.010145
BFGS:    6 16:09:13     -164.483726         0.011829
BFGS:    7 16:09:13     -164.483753         0.013772
BFGS:    8 16:09:13     -164.483781         0.014372
BFGS:    9 16:09:13     -164.483797         0.012991
BFGS:   10 16:09:13     -164.483788         0.005653
BFGS:   11 16:09:13     -164.483788         0.000880
BFGS:   12 16:09:13     -164.483788         0.000039
BFGS:   13 16:09:13     -164.483791         0.000006
BFGS:   14 16:09:13     -164.483791         0.000000
BFGS:   15 16:09:13     -164.483785         0.000000
BFGS:   16 16:09:13     -164.483744         0.000112
BFGS:   17 16:09:13     -164.483785         0.000109
BFGS:   18 16:09:13     -164.483787         0.000055
BFGS:   19 16:09:13     -164.483792         0.000000
BFGS:   20 16:09:13     -164.483794         0.000000
BFGS:   21 16:09:13     -164.483794         0.000000
BFGS:   22 16:09:13     -164.483794         0.000000
Minimization converged after 22 steps.
Maximum force component: 2.847011688900114e-09 eV/Angstrom
Maximum stress component: 7.388065388260398e-11 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 0.00000000e+00]
 [9.99999997e-01 5.00000003e-01 9.07309666e-55]
 [4.99999997e-01 5.00000003e-01 9.07309666e-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 4.37599017e-01]
 [6.66666663e-01 3.33333337e-01 9.37599017e-01]
 [6.66666663e-01 3.33333337e-01 5.62400983e-01]
 [3.33333330e-01 6.66666670e-01 6.24009835e-02]]
cellpar =  Cell([[5.287969678134984, -4.4545227801238e-18, 5.102440532984981e-39], [-2.643984839067492, 4.579516075706721, 3.09732369759474e-38], [1.133961638952583e-37, -1.7960610643911157e-36, 8.630311849103778]])
forces =  [[ 3.19856501e-23 -1.49945107e-23  2.83671484e-31]
 [-3.19856501e-23  1.49945107e-23  7.89042459e-62]
 [ 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]
 [ 2.69372028e-22 -1.43315955e-22 -2.84701169e-09]
 [-1.55463017e-22  1.07644803e-22 -2.84701169e-09]
 [-2.69372028e-22  1.43315955e-22  2.84701169e-09]
 [ 1.55463017e-22 -1.07644803e-22  2.84701169e-09]]
stress =  [-2.08653766e-11 -2.08653766e-11  7.38806539e-11 -3.32661933e-33
 -2.92525193e-47 -1.95667082e-24]
energy per atom =  -13.706982810282744
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0