element(s):
['I', 'K']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3387']
model name:
Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['I', 'K']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[4.3387, 0, 0], [0, 4.3387, 0], [0, 0, 4.3387]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:33:29       -4.566190         2.147975
BFGS:    1 12:33:29       -4.734397         1.451518
BFGS:    2 12:33:29       -4.818818         0.538493
BFGS:    3 12:33:29       -4.826664         0.132122
BFGS:    4 12:33:29       -4.827232         0.010053
BFGS:    5 12:33:29       -4.827236         0.000385
BFGS:    6 12:33:29       -4.827236         0.000000
BFGS:    7 12:33:29       -4.827236         0.000000
Minimization converged after 7 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.088181373936131e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['I', 'K']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.186774990111995, 2.849293595201194e-33, 5.564395985742691e-34], [-5.88196246926014e-33, 4.186774990111995, 8.147634701402346e-19], [9.079399974731971e-33, 8.147634701402282e-19, 4.186774990111995]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [5.08818137e-13 5.08818137e-13 5.08818137e-13 1.04421126e-28
 2.92988096e-35 2.90667688e-51]
energy per atom =  -2.4136177527164016
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0