element(s):
['Li', 'S']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.7213']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li', 'S']
representative atom coordinates =  [[0.25 0.25 0.25]
 [0.   0.   0.  ]]
spacegroup =  225
cell =  [[5.7213, 0, 0], [0, 5.7213, 0], [0, 0, 5.7213]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:10:04      -40.062931         0.016077
BFGS:    1 17:10:05      -40.062942         0.016034
BFGS:    2 17:10:05      -40.064475         0.005211
BFGS:    3 17:10:06      -40.064474         0.004298
BFGS:    4 17:10:06      -40.064560         0.000591
BFGS:    5 17:10:07      -40.064557         0.000057
BFGS:    6 17:10:07      -40.064557         0.000001
BFGS:    7 17:10:07      -40.064557         0.000000
Minimization converged after 7 steps.
Maximum force component: 4.740253190555523e-28 eV/Angstrom
Maximum stress component: 7.927960921840051e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S']
basis =  [[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]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [0.00000000e+00 1.00000000e+00 1.00000000e+00]
 [1.18949969e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.00000000e+00]]
cellpar =  Cell([[5.752231550233662, -9.413572079367896e-33, -3.680320422591218e-34], [-6.313143035803617e-33, 5.752231550233662, -1.7143890738337691e-18], [2.79154394981381e-34, -1.7143890738337722e-18, 5.752231550233662]])
forces =  [[ 1.05974449e-28 -2.90413478e-28  8.68073489e-29]
 [ 3.63016847e-29 -6.05028078e-29 -2.78312916e-28]
 [ 7.26033694e-29 -1.93608985e-28 -2.29910670e-28]
 [ 9.68044925e-29  3.63016847e-29 -3.63016847e-29]
 [-1.33106177e-28 -3.63016847e-29  8.47039310e-29]
 [-2.02778942e-28 -1.93608985e-28 -4.74025319e-28]
 [-1.69407862e-28 -1.93608985e-28  2.29910670e-28]
 [-1.21005616e-28 -6.05028078e-29 -2.29910670e-28]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-7.92796092e-11 -7.92796092e-11 -7.92796092e-11  6.40761750e-29
 -4.37905770e-47 -4.05855758e-60]
energy per atom =  -3.3096326674885943
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0