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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== 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 12:16:16      -85.129656         0.671202
BFGS:    1 12:16:17      -85.147090         0.549555
BFGS:    2 12:16:17      -85.201554         0.414202
BFGS:    3 12:16:17      -85.239473         0.362149
BFGS:    4 12:16:17      -85.284546         0.410702
BFGS:    5 12:16:18      -85.324949         0.360831
BFGS:    6 12:16:18      -85.354475         0.235564
BFGS:    7 12:16:18      -85.367043         0.132704
BFGS:    8 12:16:19      -85.369295         0.289735
BFGS:    9 12:16:19      -85.380716         0.709021
BFGS:   10 12:16:19      -85.430875         1.817853
BFGS:   11 12:16:20      -85.560508         1.107027
BFGS:   12 12:16:20      -85.429072         4.002057
BFGS:   13 12:16:20      -85.595817         0.551017
BFGS:   14 12:16:20      -85.602848         0.259907
BFGS:   15 12:16:21      -85.605989         0.111113
BFGS:   16 12:16:21      -85.606269         0.007078
BFGS:   17 12:16:22      -85.606283         0.003530
BFGS:   18 12:16:22      -85.606283         0.000234
BFGS:   19 12:16:22      -85.606283         0.000006
BFGS:   20 12:16:22      -85.606283         0.000000
BFGS:   21 12:16:23      -85.606283         0.000000
Minimization converged after 21 steps.
Maximum force component: 1.9879917351818772e-10 eV/Angstrom
Maximum stress component: 5.833950049010437e-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([4.219097184645453, 4.2190971846454515, 4.219097184645453])
forces =  [[ 1.98799174e-10  1.98799174e-10  1.98799174e-10]
 [-1.98799174e-10 -1.98799174e-10  1.98799174e-10]
 [-1.98799174e-10  1.98799174e-10 -1.98799174e-10]
 [ 1.98799174e-10 -1.98799174e-10 -1.98799174e-10]
 [ 1.98799174e-10  1.98799174e-10  1.98799174e-10]
 [-1.98799174e-10 -1.98799174e-10  1.98799174e-10]
 [-1.98799174e-10  1.98799174e-10 -1.98799174e-10]
 [ 1.98799174e-10 -1.98799174e-10 -1.98799174e-10]
 [ 1.04232203e-10  1.04232203e-10  1.04232203e-10]
 [-1.04232203e-10 -1.04232203e-10  1.04232203e-10]
 [-1.04232203e-10  1.04232203e-10 -1.04232203e-10]
 [ 1.04232203e-10 -1.04232203e-10 -1.04232203e-10]
 [ 1.04232203e-10  1.04232203e-10  1.04232203e-10]
 [-1.04232203e-10 -1.04232203e-10  1.04232203e-10]
 [-1.04232203e-10  1.04232203e-10 -1.04232203e-10]
 [ 1.04232203e-10 -1.04232203e-10 -1.04232203e-10]]
stress =  [5.83395005e-11 5.83395005e-11 5.83395005e-11 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -5.298946980850475
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0