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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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      -87.873036        1.7090
BFGS:    1 14:40:43      -88.027668        1.4487
BFGS:    2 14:40:43      -88.232716        1.1018
BFGS:    3 14:40:43      -88.365121        1.0553
BFGS:    4 14:40:43      -88.412694        0.8564
BFGS:    5 14:40:43      -88.506627        0.7222
BFGS:    6 14:40:43      -88.614015        0.7600
BFGS:    7 14:40:43      -88.720045        0.6915
BFGS:    8 14:40:43      -88.814236        0.5884
BFGS:    9 14:40:44      -88.893978        0.4686
BFGS:   10 14:40:44      -88.954834        0.3562
BFGS:   11 14:40:44      -88.998286        0.2399
BFGS:   12 14:40:44      -89.023671        0.1238
BFGS:   13 14:40:44      -89.030696        0.0392
BFGS:   14 14:40:44      -89.030747        0.0063
BFGS:   15 14:40:44      -89.030748        0.0020
BFGS:   16 14:40:44      -89.030749        0.0000
BFGS:   17 14:40:44      -89.030749        0.0000
BFGS:   18 14:40:44      -89.030749        0.0000
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