element(s):
['Li']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3176']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.3176, 0, 0], [0, 4.3176, 0], [0, 0, 4.3176]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:01:43       -6.420283        0.1249
BFGS:    1 17:01:43       -6.420944        0.1222
BFGS:    2 17:01:43       -6.433540        0.0457
BFGS:    3 17:01:43       -6.435591        0.0002
BFGS:    4 17:01:43       -6.435591        0.0000
BFGS:    5 17:01:43       -6.435591        0.0000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.291772630987325e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.405850341245349, -1.2857158452800348e-33, 1.2826195185912376e-33], [6.34591981341951e-33, 4.405850341245349, 1.613168418615393e-18], [-3.901700730873943e-34, 1.6131684186153952e-18, 4.405850341245349]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.29177263e-12 -1.29177263e-12 -1.29177263e-12  6.35290518e-29
  1.61225736e-35 -4.35524203e-52]
energy per atom =  -1.6088977254703098
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0