element(s):
['Hg', 'Te']
AFLOW prototype label:
AB_cP2_221_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:
['3.8004']
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 =  221
cell =  [[3.8004, 0, 0], [0, 3.8004, 0], [0, 0, 3.8004]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:19:11       -2.784781        1.7220
BFGS:    1 15:19:11       -2.847646        0.0846
BFGS:    2 15:19:11       -2.847777        0.0089
BFGS:    3 15:19:11       -2.847778        0.0000
BFGS:    4 15:19:11       -2.847778        0.0000
BFGS:    5 15:19:11       -2.847778        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.380882000011607e-15 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Te']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.7556366035519355, 2.844561565925611e-32, -5.21044565332538e-33], [2.7179639097823264e-33, 3.7556366035519355, -5.1901871997480945e-19], [1.5115031476931194e-32, -5.190187199748237e-19, 3.7556366035519355]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [2.38088200e-15 2.38088200e-15 2.38088200e-15 1.54879565e-31
 1.45647181e-34 2.34205041e-50]
energy per atom =  -1.4238892304229915
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0