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 15:49:37      -10.708931         0.142663
BFGS:    1 15:49:37      -10.709768         0.131080
BFGS:    2 15:49:37      -10.714309         0.000255
BFGS:    3 15:49:37      -10.714309         0.000000
BFGS:    4 15:49:37      -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 =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [1.39761447e-50 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 0.00000000e+00]
 [1.34809073e-71 6.14677346e-38 5.00000000e-01]]
cellpar =  Cell([[6.119603958649408, -9.063762401668536e-33, 1.2026080388706029e-33], [-1.3421320052818982e-33, 6.119603958649408, -4.203161808592972e-21], [1.0509140651596933e-32, -4.203161808604889e-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 -1.00062542e-29
  1.37139507e-35 -5.49262578e-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