element(s):
['Hg', 'S']
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:
['5.5779']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'S']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[5.5779, 0, 0], [0, 5.5779, 0], [0, 0, 5.5779]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 11:12:06      -13.907901         0.127847
BFGS:    1 11:12:06      -13.908565         0.114567
BFGS:    2 11:12:06      -13.911277         0.000241
BFGS:    3 11:12:06      -13.911277         0.000001
BFGS:    4 11:12:06      -13.911277         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4966178390020844e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'S', 'S', 'S', 'S']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [6.14691694e-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 6.14691694e-50 0.00000000e+00]
 [6.14691694e-50 5.00000000e-01 0.00000000e+00]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[5.565617463483897, 5.9060561306337974e-33, 4.870865609306884e-34], [5.755808090305189e-33, 5.565617463483897, 1.451445436495429e-21], [3.0416858095934695e-34, 1.4514454364957177e-21, 5.565617463483897]])
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 =  [ 1.49661784e-13  1.49661784e-13  1.49661784e-13  2.38896175e-32
  6.63196924e-35 -7.43101559e-52]
energy per atom =  -1.7389096056408238
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0