element(s):
['Hg', 'Se']
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:
['5.7951']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Se']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  225
cell =  [[5.7951, 0, 0], [0, 5.7951, 0], [0, 0, 5.7951]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:34:05      -12.002945        0.0170
BFGS:    1 14:34:05      -12.002957        0.0154
BFGS:    2 14:34:05      -12.003013        0.0000
BFGS:    3 14:34:05      -12.003013        0.0000
Minimization converged after 3 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.2350293934124e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.26818885e-40]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 8.35776527e-76 0.00000000e+00]
 [0.00000000e+00 5.00000000e-01 1.26818885e-40]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]]
cellpar =  Cell([[5.793174794324113, 1.1151384549479568e-34, -4.1791621292368333e-35], [1.9386953598173256e-35, 5.793174794324113, 1.0494523054730959e-23], [-9.834090804404509e-35, 1.0494523054709488e-23, 5.793174794324113]])
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 =  [ 7.23502939e-11  7.23502939e-11  7.23502939e-11 -5.39654105e-27
 -3.82574449e-36 -1.27268620e-52]
energy per atom =  -1.500376587872702
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0