element(s):
['Hg', 'Te']
AFLOW prototype label:
AB_cF8_225_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.1389']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Te']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[6.1389, 0, 0], [0, 6.1389, 0], [0, 0, 6.1389]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:12:09      -10.708931         0.142663
BFGS:    1 12:12:09      -10.709768         0.131080
BFGS:    2 12:12:10      -10.714309         0.000255
BFGS:    3 12:12:10      -10.714309         0.000000
BFGS:    4 12:12:10      -10.714309         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.253399230775731e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]
 [0.5 0.5 0.5]
 [0.5 0.  0. ]
 [0.  0.5 0. ]
 [0.  0.  0.5]]
cellpar =  Cell([[6.119603958649408, -2.553772053041571e-38, -1.7824225491544595e-32], [6.4354252551637385e-37, 6.119603958649408, -4.1828246025187865e-21], [-1.9182371723121247e-32, -4.182824602537585e-21, 6.119603958649408]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 3.25339923e-14  3.25339923e-14  3.25339923e-14 -7.22443396e-30
  1.37139507e-35 -6.09039485e-51]
energy per atom =  -1.3392885802878953
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0