element(s):
['Li', 'S']
AFLOW prototype label:
A2B_oC12_36_2a_a
Parameter names:
['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.9622', '1.742542', '1.7053657', '0.001512833', '0.66309716', '0.66769703', '0.41711183', '0.33458444', '0.54409101']
model name:
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Li', 'Li', 'S']
representative atom coordinates =  [[0.         0.00151283 0.66309716]
 [0.         0.66769703 0.41711183]
 [0.         0.33458444 0.54409101]]
spacegroup =  36
cell =  [[3.9622, 0, 0], [0, 6.9043, 0], [0, 0, 6.757]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:03:33      -39.329020         0.267836
BFGS:    1 16:03:33      -39.336284         0.236314
BFGS:    2 16:03:33      -39.363172         0.052158
BFGS:    3 16:03:33      -39.363414         0.045714
BFGS:    4 16:03:33      -39.364705         0.054917
BFGS:    5 16:03:33      -39.365087         0.068566
BFGS:    6 16:03:33      -39.365416         0.077412
BFGS:    7 16:03:33      -39.365822         0.079509
BFGS:    8 16:03:33      -39.366552         0.070858
BFGS:    9 16:03:34      -39.367236         0.048815
BFGS:   10 16:03:34      -39.367562         0.028264
BFGS:   11 16:03:35      -39.367648         0.024489
BFGS:   12 16:03:35      -39.367685         0.027387
BFGS:   13 16:03:35      -39.367762         0.030356
BFGS:   14 16:03:36      -39.367937         0.033509
BFGS:   15 16:03:36      -39.368291         0.035089
BFGS:   16 16:03:36      -39.368805         0.031036
BFGS:   17 16:03:37      -39.369229         0.023499
BFGS:   18 16:03:37      -39.369426         0.020642
BFGS:   19 16:03:38      -39.369509         0.017774
BFGS:   20 16:03:38      -39.369585         0.014385
BFGS:   21 16:03:38      -39.369691         0.009957
BFGS:   22 16:03:38      -39.369757         0.004962
BFGS:   23 16:03:39      -39.369776         0.002429
BFGS:   24 16:03:39      -39.369781         0.000803
BFGS:   25 16:03:39      -39.369781         0.000785
BFGS:   26 16:03:39      -39.369785         0.001246
BFGS:   27 16:03:40      -39.369784         0.002996
BFGS:   28 16:03:40      -39.369788         0.001240
BFGS:   29 16:03:41      -39.369788         0.000900
BFGS:   30 16:03:41      -39.369789         0.001050
BFGS:   31 16:03:41      -39.369789         0.001062
BFGS:   32 16:03:42      -39.369789         0.001066
BFGS:   33 16:03:42      -39.369790         0.001041
BFGS:   34 16:03:43      -39.369790         0.000988
BFGS:   35 16:03:43      -39.369791         0.000986
BFGS:   36 16:03:43      -39.369791         0.001511
BFGS:   37 16:03:44      -39.369793         0.001894
BFGS:   38 16:03:44      -39.369795         0.001708
BFGS:   39 16:03:44      -39.369796         0.000945
BFGS:   40 16:03:44      -39.369796         0.000421
BFGS:   41 16:03:45      -39.369796         0.000440
BFGS:   42 16:03:45      -39.369796         0.000441
BFGS:   43 16:03:46      -39.369796         0.000416
BFGS:   44 16:03:46      -39.369797         0.000332
BFGS:   45 16:03:47      -39.369797         0.000168
BFGS:   46 16:03:47      -39.369797         0.000085
BFGS:   47 16:03:47      -39.369797         0.000021
BFGS:   48 16:03:48      -39.369797         0.000003
BFGS:   49 16:03:48      -39.369797         0.000000
BFGS:   50 16:03:48      -39.369797         0.000000
BFGS:   51 16:03:48      -39.369797         0.000000
Minimization converged after 51 steps.
Maximum force component: 2.7196278187969103e-09 eV/Angstrom
Maximum stress component: 6.96554566023794e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S']
basis =  [[0.00000000e+00 1.00000000e+00 6.70510644e-01]
 [0.00000000e+00 9.14477383e-11 1.70510644e-01]
 [5.00000000e-01 5.00000000e-01 6.70510644e-01]
 [5.00000000e-01 5.00000000e-01 1.70510644e-01]
 [7.50755181e-37 6.66666667e-01 4.12216366e-01]
 [0.00000000e+00 3.33333333e-01 9.12216366e-01]
 [5.00000000e-01 1.66666667e-01 4.12216366e-01]
 [5.00000000e-01 8.33333333e-01 9.12216366e-01]
 [0.00000000e+00 3.33333333e-01 5.41572990e-01]
 [5.38156007e-38 6.66666667e-01 4.15729904e-02]
 [5.00000000e-01 8.33333333e-01 5.41572990e-01]
 [5.00000000e-01 1.66666667e-01 4.15729904e-02]]
cellpar =  Cell([3.9904336143205072, 6.911633763023204, 6.670090543279921])
forces =  [[ 0.00000000e+00 -7.05063107e-10  8.35004162e-10]
 [ 7.37788377e-32  7.05063107e-10  8.35004162e-10]
 [ 0.00000000e+00 -7.05063107e-10  8.35004162e-10]
 [ 7.37788377e-32  7.05063107e-10  8.35004162e-10]
 [ 0.00000000e+00 -1.08712585e-09 -3.30227591e-10]
 [-3.68894188e-32  1.08712585e-09 -3.30227591e-10]
 [ 0.00000000e+00 -1.08712585e-09 -3.30227591e-10]
 [ 2.45929459e-32  1.08712585e-09 -3.30227591e-10]
 [ 0.00000000e+00  2.71962782e-09 -5.04776802e-10]
 [ 7.37788377e-32 -2.71962782e-09 -5.04776802e-10]
 [ 0.00000000e+00  2.71962782e-09 -5.04776802e-10]
 [ 9.83717835e-32 -2.71962782e-09 -5.04776802e-10]]
stress =  [-2.15845964e-11  2.00410856e-12  6.96554566e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+00]
energy per atom =  -3.251735984109232
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A2B_oC12_36_2a_a, while relaxed is A2B_hP6_186_ab_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.