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 16:50:35      -13.907901         0.127847
BFGS:    1 16:50:35      -13.908565         0.114567
BFGS:    2 16:50:35      -13.911277         0.000241
BFGS:    3 16:50:35      -13.911277         0.000001
BFGS:    4 16:50:36      -13.911277         0.000000
Minimization converged after 4 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.500510644760052e-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 1.68965166e-38 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.68965166e-38]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 6.14691694e-50 0.00000000e+00]
 [6.14691694e-50 5.00000000e-01 1.68965166e-38]
 [4.80227886e-52 1.68965166e-38 5.00000000e-01]]
cellpar =  Cell([[5.565617463483898, 5.87145199709144e-33, -2.46034284566393e-34], [5.559718550861193e-33, 5.565617463483898, 1.4512092676639921e-21], [2.6047212837694915e-35, 1.4512092676638539e-21, 5.565617463483898]])
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 =  [ 1.50051064e-13  1.50051064e-13  1.50051064e-13  8.18898285e-31
 -3.31598462e-35 -7.44640430e-53]
energy per atom =  -1.7389096056408229
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0