element(s):
['Li']
AFLOW prototype label:
A_cI16_220_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8469', '0.24794728']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li']
representative atom coordinates =  [[0.24794728 0.24794728 0.24794728]]
spacegroup =  220
cell =  [[6.8469, 0, 0], [0, 6.8469, 0], [0, 0, 6.8469]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:42:10      -26.151577         0.038603
BFGS:    1 16:42:10      -26.151772         0.038279
BFGS:    2 16:42:10      -26.159612         0.013199
BFGS:    3 16:42:10      -26.159625         0.012617
BFGS:    4 16:42:11      -26.159662         0.011253
BFGS:    5 16:42:11      -26.159739         0.008821
BFGS:    6 16:42:11      -26.159885         0.005328
BFGS:    7 16:42:11      -26.160057         0.003826
BFGS:    8 16:42:12      -26.160157         0.001417
BFGS:    9 16:42:12      -26.160178         0.000647
BFGS:   10 16:42:12      -26.160179         0.000089
BFGS:   11 16:42:13      -26.160179         0.000003
BFGS:   12 16:42:13      -26.160179         0.000000
BFGS:   13 16:42:13      -26.160179         0.000000
Minimization converged after 13 steps.
Maximum force component: 6.732938266539278e-10 eV/Angstrom
Maximum stress component: 1.8389526964994384e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li']
basis =  [[2.50000000e-01 2.50000000e-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]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [1.02487608e-10 5.00000000e-01 1.00000000e+00]
 [1.00000000e+00 1.02487511e-10 5.00000000e-01]
 [5.00000000e-01 1.00000000e+00 1.02487565e-10]
 [7.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 2.50000000e-01]
 [1.00000000e+00 1.00000000e+00 1.00000000e+00]
 [5.00000000e-01 1.02487436e-10 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.02487565e-10]
 [1.02487608e-10 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[6.876375536952899, -1.814436844238077e-32, 4.118494374704538e-33], [8.37998959850664e-33, 6.8763755369528985, 9.817684952930034e-19], [-3.729531555651801e-33, 9.817684952930155e-19, 6.876375536952899]])
forces =  [[ 6.73293827e-10  6.73293827e-10  6.73293827e-10]
 [-6.73293827e-10 -6.73293827e-10  6.73293827e-10]
 [-6.73293827e-10  6.73293827e-10 -6.73293827e-10]
 [ 6.73293827e-10 -6.73293827e-10 -6.73293827e-10]
 [ 6.73293827e-10  6.73293827e-10  6.73293827e-10]
 [-6.73293827e-10 -6.73293827e-10  6.73293827e-10]
 [ 6.73293827e-10 -6.73293827e-10 -6.73293827e-10]
 [-6.73293827e-10  6.73293827e-10 -6.73293827e-10]
 [ 6.73293827e-10  6.73293827e-10  6.73293827e-10]
 [-6.73293827e-10 -6.73293827e-10  6.73293827e-10]
 [-6.73293827e-10  6.73293827e-10 -6.73293827e-10]
 [ 6.73293827e-10 -6.73293827e-10 -6.73293827e-10]
 [ 6.73293827e-10  6.73293827e-10  6.73293827e-10]
 [-6.73293827e-10 -6.73293827e-10  6.73293827e-10]
 [ 6.73293827e-10 -6.73293827e-10 -6.73293827e-10]
 [-6.73293827e-10  6.73293827e-10 -6.73293827e-10]]
stress =  [-1.83895270e-10 -1.83895270e-10 -1.83895270e-10  5.06691126e-27
  1.49906422e-59 -3.39904159e-59]
energy per atom =  -1.635011181503772
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_cI16_220_c, while relaxed is A_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.