element(s):
['Hg', 'S']
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:
['6.0059']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'S']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.0059, 0, 0], [0, 6.0059, 0], [0, 0, 6.0059]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:15:36       -9.625579        1.9243
BFGS:    1 14:15:36       -9.785177        1.9460
BFGS:    2 14:15:36      -10.079938        1.9843
BFGS:    3 14:15:36      -10.380285        2.0199
BFGS:    4 14:15:36      -10.685755        2.0525
BFGS:    5 14:15:36      -10.995875        2.0818
BFGS:    6 14:15:36      -11.310073        2.1068
BFGS:    7 14:15:36      -11.627666        2.1269
BFGS:    8 14:15:36      -11.947844        2.1411
BFGS:    9 14:15:36      -12.270785        2.1598
BFGS:   10 14:15:36      -12.594845        2.1596
BFGS:   11 14:15:36      -12.918197        2.1501
BFGS:   12 14:15:36      -13.239328        2.1297
BFGS:   13 14:15:36      -13.556490        2.0968
BFGS:   14 14:15:36      -13.867660        2.0495
BFGS:   15 14:15:36      -14.170508        1.9855
BFGS:   16 14:15:36      -14.462363        1.9026
BFGS:   17 14:15:36      -14.740165        1.7975
BFGS:   18 14:15:36      -15.000369        1.6674
BFGS:   19 14:15:36      -15.238941        1.5085
BFGS:   20 14:15:36      -15.453577        1.3466
BFGS:   21 14:15:36      -15.638987        1.1189
BFGS:   22 14:15:36      -15.787119        0.8486
BFGS:   23 14:15:36      -15.891137        0.5297
BFGS:   24 14:15:36      -15.943993        0.1617
BFGS:   25 14:15:36      -15.948660        0.0221
BFGS:   26 14:15:36      -15.948745        0.0007
BFGS:   27 14:15:36      -15.948745        0.0000
BFGS:   28 14:15:36      -15.948745        0.0000
Minimization converged after 28 steps.
Maximum force component: 8.39372330752532e-31 eV/Angstrom
Maximum stress component: 1.611808715668589e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'S', 'S', 'S', 'S']
basis =  [[1.92684658e-33 2.07240137e-34 1.79703307e-33]
 [2.57819111e-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([[5.107348026688392, 8.185579688792551e-33, -2.1965390404450146e-32], [3.066803287588987e-33, 5.107348026688392, 1.0268430871366836e-16], [-2.0451985988944472e-32, 1.026843087136684e-16, 5.107348026688392]])
forces =  [[-3.57148202e-65  1.04921541e-32  1.04921541e-32]
 [ 4.19686165e-32  4.19686165e-32  4.19686165e-32]
 [ 4.45916551e-32  5.24607707e-32  1.05473485e-48]
 [ 1.57382312e-32  1.05473485e-48  5.24607707e-32]
 [ 8.40137174e-64  8.39372331e-31 -8.39372331e-32]
 [ 3.77717549e-31 -6.29529248e-32 -7.23958635e-31]
 [ 2.62303853e-32  4.61654782e-31 -5.03623398e-31]
 [ 4.19686165e-31 -1.46890158e-31  4.19686165e-32]]
stress =  [-1.61180872e-11 -1.61180872e-11 -1.61180872e-11  5.60204131e-27
 -1.26008049e-33  3.86318961e-49]
energy per atom =  -1.9935931046372444
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0