element(s):
['Ce', 'Si']
AFLOW prototype label:
AB_oP8_62_c_c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.3751', '0.47564805', '0.71704218', '0.18021127', '0.88503389', '0.034207367', '0.38109953']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ce', 'Si']
representative atom coordinates =  [[0.18021127 0.25       0.88503389]
 [0.03420737 0.25       0.38109953]]
spacegroup =  62
cell =  [[8.3751, 0, 0], [0, 3.9836, 0], [0, 0, 6.0053]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:47:16     -171.871333         7.391516
BFGS:    1 15:47:16     -173.748861         6.712042
BFGS:    2 15:47:16     -175.046064         6.042738
BFGS:    3 15:47:16     -175.887507         5.010346
BFGS:    4 15:47:16     -176.508320         4.053924
BFGS:    5 15:47:16     -176.968528         3.089818
BFGS:    6 15:47:16     -177.329082         2.766651
BFGS:    7 15:47:16     -177.592157         2.524430
BFGS:    8 15:47:16     -177.782889         2.179819
BFGS:    9 15:47:16     -177.918899         1.754206
BFGS:   10 15:47:16     -178.009964         1.257529
BFGS:   11 15:47:16     -178.062754         0.732633
BFGS:   12 15:47:16     -178.083045         0.203742
BFGS:   13 15:47:16     -178.084727         0.171927
BFGS:   14 15:47:16     -178.085845         0.053283
BFGS:   15 15:47:16     -178.086031         0.026317
BFGS:   16 15:47:16     -178.086057         0.001365
BFGS:   17 15:47:16     -178.086057         0.000499
BFGS:   18 15:47:16     -178.086057         0.000108
BFGS:   19 15:47:16     -178.086057         0.000024
BFGS:   20 15:47:16     -178.086057         0.000002
BFGS:   21 15:47:16     -178.086057         0.000000
BFGS:   22 15:47:16     -178.086057         0.000000
Minimization converged after 22 steps.
Maximum force component: 7.450612182945062e-09 eV/Angstrom
Maximum stress component: 2.384613815272443e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si']
basis =  [[0.17842827 0.25       0.8597545 ]
 [0.32157173 0.75       0.3597545 ]
 [0.82157173 0.75       0.1402455 ]
 [0.67842827 0.25       0.6402455 ]
 [0.0242165  0.25       0.4154823 ]
 [0.4757835  0.75       0.9154823 ]
 [0.9757835  0.75       0.5845177 ]
 [0.5242165  0.25       0.0845177 ]]
cellpar =  Cell([[7.859020391230198, -1.3863409951227374e-35, 0.0], [-2.923057511600667e-36, 3.9492379828714492, 0.0], [0.0, 0.0, 6.346861200359404]])
forces =  [[ 7.45061218e-09  2.33654959e-30  2.81230472e-09]
 [-7.45061218e-09 -7.78849863e-31  2.81230472e-09]
 [-7.45061218e-09 -7.78849863e-31 -2.81230472e-09]
 [ 7.45061218e-09  7.78849863e-31 -2.81230472e-09]
 [ 1.30929392e-09 -3.89424931e-31  6.74618438e-10]
 [-1.30929392e-09 -7.78849863e-31  6.74618438e-10]
 [-1.30929392e-09  1.16827479e-30 -6.74618438e-10]
 [ 1.30929392e-09  7.78849863e-31 -6.74618438e-10]]
stress =  [-1.90628783e-10 -2.28263367e-10 -2.38461382e-10  0.00000000e+00
  0.00000000e+00 -9.83577413e-47]
energy per atom =  -22.26075707047993
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0