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 19:43:09      -40.062931        0.0161
BFGS:    1 19:43:09      -40.062942        0.0160
BFGS:    2 19:43:09      -40.064475        0.0052
BFGS:    3 19:43:09      -40.064474        0.0043
BFGS:    4 19:43:09      -40.064560        0.0006
BFGS:    5 19:43:09      -40.064557        0.0001
BFGS:    6 19:43:09      -40.064557        0.0000
BFGS:    7 19:43:09      -40.064557        0.0000
Minimization converged after 7 steps.
Maximum force component: 1.05274885636226e-27 eV/Angstrom
Maximum stress component: 7.988049497536864e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S']
basis =  [[0.25 0.25 0.25]
 [0.75 0.75 0.25]
 [0.75 0.25 0.75]
 [0.25 0.75 0.75]
 [0.25 0.25 0.75]
 [0.75 0.75 0.75]
 [0.25 0.75 0.25]
 [0.75 0.25 0.25]
 [0.   1.   1.  ]
 [0.   0.5  0.5 ]
 [0.5  1.   0.5 ]
 [0.5  0.5  1.  ]]
cellpar =  Cell([[5.752231550246556, -2.314070611389638e-32, -7.151814708172777e-34], [-1.6114792006377523e-32, 5.752231550246556, 1.7560029845444648e-18], [9.00259812580065e-33, 1.7560029845444567e-18, 5.752231550246556]])
forces =  [[-3.90367189e-28 -2.73157770e-28 -7.36208092e-28]
 [ 3.67507290e-29  1.20119344e-28  1.03897029e-27]
 [-4.47720778e-28 -4.84022463e-28 -1.00434661e-27]
 [ 1.21005616e-28  5.17157052e-47  1.69407862e-28]
 [ 1.08456010e-28 -2.65326083e-28 -9.90568041e-28]
 [ 7.29188821e-28  7.08792757e-28  6.87808615e-28]
 [ 8.34938748e-28  7.26033694e-28  1.05274886e-27]
 [-1.45206739e-28 -5.32424709e-28 -2.42011231e-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 =  [-7.98804950e-11 -7.98804950e-11 -7.98804950e-11  2.21681313e-27
  4.96691213e-34 -5.37824767e-51]
energy per atom =  -3.3096326674855328
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0