element(s):
['Hg', 'Se']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2599']
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.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.2599, 0, 0], [0, 6.2599, 0], [0, 0, 6.2599]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 20:11:10      -13.647781         0.736214
BFGS:    1 20:11:10      -13.670516         0.704884
BFGS:    2 20:11:10      -13.764858         0.551879
BFGS:    3 20:11:10      -13.835738         0.392036
BFGS:    4 20:11:10      -13.882117         0.225167
BFGS:    5 20:11:10      -13.902927         0.051069
BFGS:    6 20:11:10      -13.904022         0.001404
BFGS:    7 20:11:10      -13.904022         0.000008
BFGS:    8 20:11:10      -13.904022         0.000000
Minimization converged after 8 steps.
Maximum force component: 1.5623147763058151e-31 eV/Angstrom
Maximum stress component: 4.727697892853257e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se']
basis =  [[3.84744991e-34 2.56790659e-34 3.85185989e-34]
 [2.56112413e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 3.85308555e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.54481709e-34]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[6.084001578791419, -1.2846144419338374e-33, -4.615149396876439e-33], [1.2349805492052318e-33, 6.084001578791419, -1.4325585425951012e-20], [-7.413845518902008e-34, -1.4325585425949176e-20, 6.084001578791419]])
forces =  [[ 2.53501683e-67  3.12462955e-33  3.12462955e-33]
 [ 1.24985182e-32  1.24985182e-32  1.24985182e-32]
 [ 1.56231478e-32  9.37388866e-33 -2.20720592e-53]
 [-3.12462955e-33 -2.20720592e-53  9.37388866e-33]
 [ 6.24925911e-33 -1.56231478e-31 -1.12486664e-31]
 [ 5.23375450e-32  1.09850258e-31 -9.14930591e-32]
 [-2.99376177e-65 -1.43732959e-31  6.24925911e-33]
 [ 3.74955546e-32  8.12403684e-32 -3.12462955e-32]]
stress =  [ 4.72769789e-11  4.72769789e-11  4.72769789e-11 -2.10687426e-26
 -5.97177580e-62  2.35650242e-60]
energy per atom =  -1.7380028036607849
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0