element(s):
['Li']
AFLOW prototype label:
A_cI2_229_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.437']
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 =  229
cell =  [[3.437, 0, 0], [0, 3.437, 0], [0, 0, 3.437]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:59:20       -3.270019        0.0030
BFGS:    1 17:59:20       -3.270020        0.0028
BFGS:    2 17:59:20       -3.270022        0.0000
BFGS:    3 17:59:20       -3.270022        0.0000
Minimization converged after 3 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.4574626947008728e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.438187768779465, -2.9995512367664614e-34, 4.06970383571686e-34], [1.4952156929003377e-34, 3.438187768779465, -9.34098093971634e-24], [-5.662280904486282e-34, -9.340980938819975e-24, 3.438187768779465]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.45746269e-10 -1.45746269e-10 -1.45746269e-10  1.96237171e-26
 -3.90449169e-60  1.52093006e-60]
energy per atom =  -1.6350111815037622
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0