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_XiaoShiHao_2017_PHOC__SM_424780295507_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 11:14:38      -87.957700         1.639028
BFGS:    1 11:14:38      -88.092297         1.341917
BFGS:    2 11:14:38      -88.254253         0.774632
BFGS:    3 11:14:39      -88.335777         0.475616
BFGS:    4 11:14:39      -88.412346         0.715375
BFGS:    5 11:14:39      -88.509697         0.842297
BFGS:    6 11:14:39      -88.610607         0.814290
BFGS:    7 11:14:39      -88.714689         0.780430
BFGS:    8 11:14:39      -88.804390         0.633124
BFGS:    9 11:14:39      -88.875692         0.469929
BFGS:   10 11:14:39      -88.920331         0.237926
BFGS:   11 11:14:39      -88.935301         0.101672
BFGS:   12 11:14:39      -88.935430         0.066115
BFGS:   13 11:14:39      -88.935525         0.000893
BFGS:   14 11:14:40      -88.935526         0.000468
BFGS:   15 11:14:40      -88.935526         0.000013
BFGS:   16 11:14:40      -88.935526         0.000000
BFGS:   17 11:14:40      -88.935526         0.000000
BFGS:   18 11:14:40      -88.935526         0.000000
Minimization converged after 18 steps.
Maximum force component: 3.4046278674124024e-10 eV/Angstrom
Maximum stress component: 3.7555463950555036e-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 =  [[0.07842269 0.07842269 0.07842269]
 [0.42157731 0.92157731 0.57842269]
 [0.92157731 0.57842269 0.42157731]
 [0.57842269 0.42157731 0.92157731]
 [0.57842269 0.57842269 0.57842269]
 [0.92157731 0.42157731 0.07842269]
 [0.42157731 0.07842269 0.92157731]
 [0.07842269 0.92157731 0.42157731]
 [0.43034141 0.43034141 0.43034141]
 [0.06965859 0.56965859 0.93034141]
 [0.56965859 0.93034141 0.06965859]
 [0.93034141 0.06965859 0.56965859]
 [0.93034141 0.93034141 0.93034141]
 [0.56965859 0.06965859 0.43034141]
 [0.06965859 0.43034141 0.56965859]
 [0.43034141 0.56965859 0.06965859]]
cellpar =  Cell([4.179398414093903, 4.179398414093901, 4.179398414093903])
forces =  [[-3.40462787e-10 -3.40462787e-10 -3.40462787e-10]
 [ 3.40462787e-10  3.40462787e-10 -3.40462787e-10]
 [ 3.40462787e-10 -3.40462787e-10  3.40462787e-10]
 [-3.40462787e-10  3.40462787e-10  3.40462787e-10]
 [-3.40462787e-10 -3.40462787e-10 -3.40462787e-10]
 [ 3.40462787e-10  3.40462787e-10 -3.40462787e-10]
 [ 3.40462787e-10 -3.40462787e-10  3.40462787e-10]
 [-3.40462787e-10  3.40462787e-10  3.40462787e-10]
 [ 9.97780892e-11  9.97780892e-11  9.97780892e-11]
 [-9.97780892e-11 -9.97780892e-11  9.97780892e-11]
 [-9.97780892e-11  9.97780892e-11 -9.97780892e-11]
 [ 9.97780892e-11 -9.97780892e-11 -9.97780892e-11]
 [ 9.97780892e-11  9.97780892e-11  9.97780892e-11]
 [-9.97780892e-11 -9.97780892e-11  9.97780892e-11]
 [-9.97780892e-11  9.97780892e-11 -9.97780892e-11]
 [ 9.97780892e-11 -9.97780892e-11 -9.97780892e-11]]
stress =  [-3.7555464e-11 -3.7555464e-11 -3.7555464e-11  0.0000000e+00
  0.0000000e+00  0.0000000e+00]
energy per atom =  -5.5043523336866365
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0