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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 15:55:20      -87.873036         1.709038
BFGS:    1 15:55:20      -88.027668         1.448738
BFGS:    2 15:55:20      -88.232716         1.101834
BFGS:    3 15:55:20      -88.365121         1.055347
BFGS:    4 15:55:20      -88.412694         0.856407
BFGS:    5 15:55:20      -88.506627         0.722248
BFGS:    6 15:55:20      -88.614015         0.759988
BFGS:    7 15:55:21      -88.720045         0.691494
BFGS:    8 15:55:21      -88.814236         0.588367
BFGS:    9 15:55:21      -88.893978         0.468593
BFGS:   10 15:55:21      -88.954834         0.356187
BFGS:   11 15:55:21      -88.998286         0.239917
BFGS:   12 15:55:21      -89.023671         0.123768
BFGS:   13 15:55:21      -89.030696         0.039220
BFGS:   14 15:55:21      -89.030747         0.006301
BFGS:   15 15:55:21      -89.030748         0.002024
BFGS:   16 15:55:21      -89.030749         0.000018
BFGS:   17 15:55:21      -89.030749         0.000001
BFGS:   18 15:55:22      -89.030749         0.000000
Minimization converged after 18 steps.
Maximum force component: 1.202989943544721e-09 eV/Angstrom
Maximum stress component: 3.73284582380276e-10 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 =  [[0.07899897 0.07899897 0.07899897]
 [0.42100103 0.92100103 0.57899897]
 [0.92100103 0.57899897 0.42100103]
 [0.57899897 0.42100103 0.92100103]
 [0.57899897 0.57899897 0.57899897]
 [0.92100103 0.42100103 0.07899897]
 [0.42100103 0.07899897 0.92100103]
 [0.07899897 0.92100103 0.42100103]
 [0.43059741 0.43059741 0.43059741]
 [0.06940259 0.56940259 0.93059741]
 [0.56940259 0.93059741 0.06940259]
 [0.93059741 0.06940259 0.56940259]
 [0.93059741 0.93059741 0.93059741]
 [0.56940259 0.06940259 0.43059741]
 [0.06940259 0.43059741 0.56940259]
 [0.43059741 0.56940259 0.06940259]]
cellpar =  Cell([4.164100454529654, 4.1641004545296525, 4.164100454529654])
forces =  [[ 1.20298994e-09  1.20298994e-09  1.20298994e-09]
 [-1.20298994e-09 -1.20298994e-09  1.20298994e-09]
 [-1.20298994e-09  1.20298994e-09 -1.20298994e-09]
 [ 1.20298994e-09 -1.20298994e-09 -1.20298994e-09]
 [ 1.20298994e-09  1.20298994e-09  1.20298994e-09]
 [-1.20298994e-09 -1.20298994e-09  1.20298994e-09]
 [-1.20298994e-09  1.20298994e-09 -1.20298994e-09]
 [ 1.20298994e-09 -1.20298994e-09 -1.20298994e-09]
 [ 2.40417604e-10  2.40417604e-10  2.40417604e-10]
 [-2.40417604e-10 -2.40417604e-10  2.40417604e-10]
 [-2.40417604e-10  2.40417604e-10 -2.40417604e-10]
 [ 2.40417604e-10 -2.40417604e-10 -2.40417604e-10]
 [ 2.40417604e-10  2.40417604e-10  2.40417604e-10]
 [-2.40417604e-10 -2.40417604e-10  2.40417604e-10]
 [-2.40417604e-10  2.40417604e-10 -2.40417604e-10]
 [ 2.40417604e-10 -2.40417604e-10 -2.40417604e-10]]
stress =  [3.73284582e-10 3.73284582e-10 3.73284582e-10 0.00000000e+00
 0.00000000e+00 0.00000000e+00]
energy per atom =  -5.510303768071338
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0