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 14:40:42      -87.957700        1.6390
BFGS:    1 14:40:42      -88.092297        1.3419
BFGS:    2 14:40:42      -88.254253        0.7746
BFGS:    3 14:40:42      -88.335777        0.4756
BFGS:    4 14:40:42      -88.412346        0.7154
BFGS:    5 14:40:43      -88.509697        0.8423
BFGS:    6 14:40:43      -88.610607        0.8143
BFGS:    7 14:40:43      -88.714689        0.7804
BFGS:    8 14:40:43      -88.804390        0.6331
BFGS:    9 14:40:43      -88.875692        0.4699
BFGS:   10 14:40:43      -88.920331        0.2379
BFGS:   11 14:40:43      -88.935301        0.1017
BFGS:   12 14:40:43      -88.935430        0.0661
BFGS:   13 14:40:43      -88.935525        0.0009
BFGS:   14 14:40:44      -88.935526        0.0005
BFGS:   15 14:40:44      -88.935526        0.0000
BFGS:   16 14:40:44      -88.935526        0.0000
BFGS:   17 14:40:44      -88.935526        0.0000
BFGS:   18 14:40:44      -88.935526        0.0000
Minimization converged after 18 steps.
Maximum force component: 3.4056015293524715e-10 eV/Angstrom
Maximum stress component: 3.756628035688222e-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 =  [[-3.40560153e-10 -3.40560153e-10 -3.40560153e-10]
 [ 3.40560153e-10  3.40560153e-10 -3.40560153e-10]
 [ 3.40560153e-10 -3.40560153e-10  3.40560153e-10]
 [-3.40560153e-10  3.40560153e-10  3.40560153e-10]
 [-3.40560153e-10 -3.40560153e-10 -3.40560153e-10]
 [ 3.40560153e-10  3.40560153e-10 -3.40560153e-10]
 [ 3.40560153e-10 -3.40560153e-10  3.40560153e-10]
 [-3.40560153e-10  3.40560153e-10  3.40560153e-10]
 [ 9.97979405e-11  9.97979405e-11  9.97979405e-11]
 [-9.97979405e-11 -9.97979405e-11  9.97979405e-11]
 [-9.97979405e-11  9.97979405e-11 -9.97979405e-11]
 [ 9.97979405e-11 -9.97979405e-11 -9.97979405e-11]
 [ 9.97979405e-11  9.97979405e-11  9.97979405e-11]
 [-9.97979405e-11 -9.97979405e-11  9.97979405e-11]
 [-9.97979405e-11  9.97979405e-11 -9.97979405e-11]
 [ 9.97979405e-11 -9.97979405e-11 -9.97979405e-11]]
stress =  [-3.75662804e-11 -3.75662804e-11 -3.75662804e-11  0.00000000e+00
  0.00000000e+00  0.00000000e+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