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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 19:10:43      -10.519155         2.048675
BFGS:    1 19:10:43      -10.700034         2.071411
BFGS:    2 19:10:43      -11.013545         2.108300
BFGS:    3 19:10:43      -11.332377         2.142246
BFGS:    4 19:10:43      -11.656041         2.172623
BFGS:    5 19:10:43      -11.983949         2.198718
BFGS:    6 19:10:43      -12.317018         2.250212
BFGS:    7 19:10:43      -12.655861         2.266622
BFGS:    8 19:10:43      -12.996656         2.276050
BFGS:    9 19:10:43      -13.338325         2.277892
BFGS:   10 19:10:43      -13.679521         2.269679
BFGS:   11 19:10:43      -14.018678         2.250441
BFGS:   12 19:10:43      -14.354016         2.218454
BFGS:   13 19:10:43      -14.683479         2.171764
BFGS:   14 19:10:43      -15.004699         2.108153
BFGS:   15 19:10:43      -15.314954         2.025113
BFGS:   16 19:10:43      -15.611120         1.919799
BFGS:   17 19:10:43      -15.889620         1.788986
BFGS:   18 19:10:43      -16.146360         1.629025
BFGS:   19 19:10:43      -16.376664         1.435774
BFGS:   20 19:10:43      -16.575194         1.204545
BFGS:   21 19:10:43      -16.736341         0.935426
BFGS:   22 19:10:43      -16.853057         0.612059
BFGS:   23 19:10:43      -16.923051         0.280255
BFGS:   24 19:10:43      -16.935749         0.087799
BFGS:   25 19:10:43      -16.937002         0.004400
BFGS:   26 19:10:43      -16.937005         0.000064
BFGS:   27 19:10:43      -16.937005         0.000000
BFGS:   28 19:10:43      -16.937005         0.000000
Minimization converged after 28 steps.
Maximum force component: 1.890643903216793e-30 eV/Angstrom
Maximum stress component: 2.4191541996039334e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se']
basis =  [[6.01216400e-38 1.28450186e-34 5.48549681e-38]
 [1.28315767e-34 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([[5.350718240886943, -1.1419804914669192e-32, 1.3784882476101915e-32], [1.7373123626849265e-33, 5.350718240886943, 7.078435765005898e-18], [-1.3789634807193458e-32, 7.07843576500594e-18, 5.350718240886943]])
forces =  [[-2.19842314e-32 -4.39684629e-32 -2.19842314e-32]
 [-2.19842314e-32 -2.19842314e-32  2.19842314e-32]
 [-4.39684629e-32 -2.19842314e-32  2.19842314e-32]
 [-2.19842314e-32 -2.19842314e-32 -3.29763471e-32]
 [-1.75873851e-31 -6.59526943e-31  1.35752629e-30]
 [ 7.69448100e-32  5.67467974e-31  9.28833778e-31]
 [-4.12204339e-31 -6.59526943e-31 -2.63810777e-31]
 [ 2.19842314e-31  2.85795009e-31 -1.89064390e-30]]
stress =  [ 2.41915420e-14  2.41915420e-14  2.41915420e-14  1.95939212e-33
 -1.14806117e-33 -1.69992722e-51]
energy per atom =  -2.1171256480156697
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0