element(s):
['C', 'H']
AFLOW prototype label:
AB_cI16_199_a_a
Parameter names:
['a', 'x1', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.3206', '0.088952473', '0.44338402']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'H']
representative atom coordinates =  [[0.08895247 0.08895247 0.08895247]
 [0.44338402 0.44338402 0.44338402]]
spacegroup =  199
cell =  [[4.3206, 0, 0], [0, 4.3206, 0], [0, 0, 4.3206]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:40:43      -85.129656        0.6712
BFGS:    1 14:40:43      -85.147090        0.5496
BFGS:    2 14:40:43      -85.201554        0.4142
BFGS:    3 14:40:43      -85.239473        0.3621
BFGS:    4 14:40:43      -85.284546        0.4107
BFGS:    5 14:40:43      -85.324949        0.3608
BFGS:    6 14:40:44      -85.354475        0.2356
BFGS:    7 14:40:44      -85.367043        0.1327
BFGS:    8 14:40:44      -85.369295        0.2897
BFGS:    9 14:40:44      -85.380716        0.7090
BFGS:   10 14:40:44      -85.430875        1.8179
BFGS:   11 14:40:44      -85.560508        1.1070
BFGS:   12 14:40:44      -85.429072        4.0021
BFGS:   13 14:40:44      -85.595817        0.5510
BFGS:   14 14:40:44      -85.602848        0.2599
BFGS:   15 14:40:44      -85.605989        0.1111
BFGS:   16 14:40:44      -85.606269        0.0071
BFGS:   17 14:40:44      -85.606283        0.0035
BFGS:   18 14:40:45      -85.606283        0.0002
BFGS:   19 14:40:45      -85.606283        0.0000
BFGS:   20 14:40:45      -85.606283        0.0000
BFGS:   21 14:40:45      -85.606283        0.0000
Minimization converged after 21 steps.
Maximum force component: 1.9907325568983835e-10 eV/Angstrom
Maximum stress component: 5.839684962253527e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H']
basis =  [[0.08431363 0.08431363 0.08431363]
 [0.41568637 0.91568637 0.58431363]
 [0.91568637 0.58431363 0.41568637]
 [0.58431363 0.41568637 0.91568637]
 [0.58431363 0.58431363 0.58431363]
 [0.91568637 0.41568637 0.08431363]
 [0.41568637 0.08431363 0.91568637]
 [0.08431363 0.91568637 0.41568637]
 [0.43533851 0.43533851 0.43533851]
 [0.06466149 0.56466149 0.93533851]
 [0.56466149 0.93533851 0.06466149]
 [0.93533851 0.06466149 0.56466149]
 [0.93533851 0.93533851 0.93533851]
 [0.56466149 0.06466149 0.43533851]
 [0.06466149 0.43533851 0.56466149]
 [0.43533851 0.56466149 0.06466149]]
cellpar =  Cell([4.219097184645454, 4.219097184645452, 4.219097184645454])
forces =  [[ 1.99073256e-10  1.99073256e-10  1.99073256e-10]
 [-1.99073256e-10 -1.99073256e-10  1.99073256e-10]
 [-1.99073256e-10  1.99073256e-10 -1.99073256e-10]
 [ 1.99073256e-10 -1.99073256e-10 -1.99073256e-10]
 [ 1.99073256e-10  1.99073256e-10  1.99073256e-10]
 [-1.99073256e-10 -1.99073256e-10  1.99073256e-10]
 [-1.99073256e-10  1.99073256e-10 -1.99073256e-10]
 [ 1.99073256e-10 -1.99073256e-10 -1.99073256e-10]
 [ 1.04256117e-10  1.04256117e-10  1.04256117e-10]
 [-1.04256117e-10 -1.04256117e-10  1.04256117e-10]
 [-1.04256117e-10  1.04256117e-10 -1.04256117e-10]
 [ 1.04256117e-10 -1.04256117e-10 -1.04256117e-10]
 [ 1.04256117e-10  1.04256117e-10  1.04256117e-10]
 [-1.04256117e-10 -1.04256117e-10  1.04256117e-10]
 [-1.04256117e-10  1.04256117e-10 -1.04256117e-10]
 [ 1.04256117e-10 -1.04256117e-10 -1.04256117e-10]]
stress =  [5.83968496e-11 5.83968496e-11 5.83968496e-11 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -5.298946980850473
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0