element(s):
['C', 'O']
AFLOW prototype label:
AB2_cP12_205_a_c
Parameter names:
['a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.8857', '0.11528659']
model name:
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C', 'O']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.11528659 0.11528659 0.11528659]]
spacegroup =  205
cell =  [[5.8857, 0, 0], [0, 5.8857, 0], [0, 0, 5.8857]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 14:07:12      -59.078115        27.713429
BFGS:    1 14:07:13      -68.697809        13.674670
BFGS:    2 14:07:13      -70.128818         6.081297
BFGS:    3 14:07:13      -70.310468         3.114457
BFGS:    4 14:07:13      -70.380614         0.100354
BFGS:    5 14:07:13      -70.380792         0.046675
BFGS:    6 14:07:13      -70.381000         0.083904
BFGS:    7 14:07:13      -70.382151         0.306422
BFGS:    8 14:07:13      -70.384358         0.547273
BFGS:    9 14:07:13      -70.388662         0.753306
BFGS:   10 14:07:13      -70.393037         0.783141
BFGS:   11 14:07:13      -70.397222         0.699410
BFGS:   12 14:07:13      -70.400732         0.537701
BFGS:   13 14:07:13      -70.403141         0.318501
BFGS:   14 14:07:14      -70.404108         0.049140
BFGS:   15 14:07:14      -70.404116         0.011764
BFGS:   16 14:07:14      -70.404119         0.007955
BFGS:   17 14:07:14      -70.404125         0.000041
BFGS:   18 14:07:14      -70.404125         0.000000
BFGS:   19 14:07:14      -70.404125         0.000000
Minimization converged after 19 steps.
Maximum force component: 1.7807296081894816e-10 eV/Angstrom
Maximum stress component: 4.5611023558164454e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 8.81241701e-52 5.00000000e-01]
 [5.50776063e-52 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [1.20559198e-01 1.20559198e-01 1.20559198e-01]
 [3.79440802e-01 8.79440802e-01 6.20559198e-01]
 [8.79440802e-01 6.20559198e-01 3.79440802e-01]
 [6.20559198e-01 3.79440802e-01 8.79440802e-01]
 [8.79440802e-01 8.79440802e-01 8.79440802e-01]
 [6.20559198e-01 1.20559198e-01 3.79440802e-01]
 [1.20559198e-01 3.79440802e-01 6.20559198e-01]
 [3.79440802e-01 6.20559198e-01 1.20559198e-01]]
cellpar =  Cell([[6.06590611321823, 8.143013928500906e-35, 0.0], [-9.876773571524417e-36, 6.06590611321823, 0.0], [0.0, 0.0, 6.06590611321823]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.78072961e-10 -1.78072961e-10 -1.78072961e-10]
 [ 1.78072961e-10  1.78072961e-10 -1.78072961e-10]
 [ 1.78072961e-10 -1.78072961e-10  1.78072961e-10]
 [-1.78072961e-10  1.78072961e-10  1.78072961e-10]
 [ 1.78072961e-10  1.78072961e-10  1.78072961e-10]
 [-1.78072961e-10 -1.78072961e-10  1.78072961e-10]
 [-1.78072961e-10  1.78072961e-10 -1.78072961e-10]
 [ 1.78072961e-10 -1.78072961e-10 -1.78072961e-10]]
stress =  [ 4.56110236e-12  4.56110236e-12  4.56110236e-12  0.00000000e+00
  0.00000000e+00 -1.42928161e-32]
energy per atom =  -5.774624570307867
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0