element(s):
['Hg', 'Te']
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:
['6.643']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Te']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.643, 0, 0], [0, 6.643, 0], [0, 0, 6.643]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:15:36      -11.182542        2.2062
BFGS:    1 14:15:36      -11.392496        2.2348
BFGS:    2 14:15:36      -11.731003        2.2783
BFGS:    3 14:15:36      -12.075844        2.3191
BFGS:    4 14:15:36      -12.426973        2.3651
BFGS:    5 14:15:36      -12.784339        2.3991
BFGS:    6 14:15:36      -13.146454        2.4283
BFGS:    7 14:15:36      -13.512537        2.4518
BFGS:    8 14:15:36      -13.881661        2.4686
BFGS:    9 14:15:36      -14.252735        2.4776
BFGS:   10 14:15:36      -14.624476        2.4773
BFGS:   11 14:15:36      -14.997660        2.4999
BFGS:   12 14:15:36      -15.371174        2.4781
BFGS:   13 14:15:36      -15.740362        2.4419
BFGS:   14 14:15:36      -16.102911        2.3892
BFGS:   15 14:15:36      -16.456159        2.3174
BFGS:   16 14:15:36      -16.797040        2.2238
BFGS:   17 14:15:36      -17.122035        2.1050
BFGS:   18 14:15:36      -17.427194        1.9581
BFGS:   19 14:15:36      -17.707823        1.7777
BFGS:   20 14:15:36      -17.959333        1.5645
BFGS:   21 14:15:36      -18.175033        1.3038
BFGS:   22 14:15:36      -18.348032        0.9941
BFGS:   23 14:15:36      -18.470478        0.6286
BFGS:   24 14:15:36      -18.534150        0.2116
BFGS:   25 14:15:36      -18.541069        0.0330
BFGS:   26 14:15:36      -18.541233        0.0011
BFGS:   27 14:15:36      -18.541233        0.0000
BFGS:   28 14:15:36      -18.541233        0.0000
Minimization converged after 28 steps.
Maximum force component: 3.8259349976533315e-31 eV/Angstrom
Maximum stress component: 3.871532194224378e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Te', 'Te', 'Te', 'Te']
basis =  [[6.41156405e-34 0.00000000e+00 7.70371978e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [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([[5.6435767810437065, 1.046801796983897e-32, -3.108244860370585e-32], [2.3143245085948294e-32, 5.6435767810437065, 1.3812563053938037e-17], [4.7178061415951853e-33, 1.3812563053937966e-17, 5.6435767810437065]])
forces =  [[ 6.95624545e-32  6.95624545e-32  4.63749697e-32]
 [ 2.31874848e-32  2.31874848e-32  2.31874848e-32]
 [-2.31874848e-32  5.67509948e-50  2.31874848e-32]
 [ 4.63749697e-32  2.31874848e-32  2.31874848e-32]
 [-1.07242117e-31  3.82593500e-31 -1.65210829e-31]
 [-8.11561969e-32 -2.66656076e-31 -3.47812273e-31]
 [-5.21718409e-32  3.65202886e-31  2.98538867e-31]
 [-5.21718409e-32 -2.20281106e-31  3.01437303e-31]]
stress =  [-3.87153219e-11 -3.87153219e-11 -3.87153219e-11 -1.10248323e-26
 -6.45000919e-35 -1.14410567e-50]
energy per atom =  -2.317654143653273
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0