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_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== 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 11:56:12      -44.249473        68.490930
BFGS:    1 11:56:12      -69.231422        36.242100
BFGS:    2 11:56:12      -69.678553        14.840136
BFGS:    3 11:56:12      -71.584510        15.147452
BFGS:    4 11:56:12      -63.124467        62.025287
BFGS:    5 11:56:12      -72.583678         7.270384
BFGS:    6 11:56:12      -72.728692         0.520734
BFGS:    7 11:56:12      -72.729673         0.104640
BFGS:    8 11:56:12      -72.730026         0.127986
BFGS:    9 11:56:12      -72.741854         0.536878
BFGS:   10 11:56:12      -72.752690         0.821592
BFGS:   11 11:56:12      -72.762699         1.036050
BFGS:   12 11:56:12      -72.771920         1.198061
BFGS:   13 11:56:12      -72.780376         1.311244
BFGS:   14 11:56:12      -72.788096         1.371717
BFGS:   15 11:56:12      -72.795107         1.370522
BFGS:   16 11:56:12      -72.801415         1.294400
BFGS:   17 11:56:12      -72.806957         1.126331
BFGS:   18 11:56:12      -72.811521         0.846569
BFGS:   19 11:56:12      -72.814620         0.433357
BFGS:   20 11:56:12      -72.815425         0.077996
BFGS:   21 11:56:12      -72.815447         0.005199
BFGS:   22 11:56:13      -72.815447         0.000051
BFGS:   23 11:56:13      -72.815447         0.000001
BFGS:   24 11:56:13      -72.815447         0.000000
BFGS:   25 11:56:13      -72.815447         0.000000
Minimization converged after 25 steps.
Maximum force component: 6.572975891955721e-10 eV/Angstrom
Maximum stress component: 2.0733975446578065e-11 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 9.53545442e-52 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [1.28596497e-01 1.28596497e-01 1.28596497e-01]
 [3.71403503e-01 8.71403503e-01 6.28596497e-01]
 [8.71403503e-01 6.28596497e-01 3.71403503e-01]
 [6.28596497e-01 3.71403503e-01 8.71403503e-01]
 [8.71403503e-01 8.71403503e-01 8.71403503e-01]
 [6.28596497e-01 1.28596497e-01 3.71403503e-01]
 [1.28596497e-01 3.71403503e-01 6.28596497e-01]
 [3.71403503e-01 6.28596497e-01 1.28596497e-01]]
cellpar =  Cell([[5.605951415163804, 6.221674553622277e-35, 0.0], [5.647839760320023e-35, 5.605951415163804, 0.0], [0.0, 0.0, 5.605951415163804]])
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]
 [-6.57297589e-10 -6.57297589e-10 -6.57297589e-10]
 [ 6.57297589e-10  6.57297589e-10 -6.57297589e-10]
 [ 6.57297589e-10 -6.57297589e-10  6.57297589e-10]
 [-6.57297589e-10  6.57297589e-10  6.57297589e-10]
 [ 6.57297589e-10  6.57297589e-10  6.57297589e-10]
 [-6.57297589e-10 -6.57297589e-10  6.57297589e-10]
 [-6.57297589e-10  6.57297589e-10 -6.57297589e-10]
 [ 6.57297589e-10 -6.57297589e-10 -6.57297589e-10]]
stress =  [2.07339754e-11 2.07339754e-11 2.07339754e-11 0.00000000e+00
 0.00000000e+00 2.18825063e-62]
energy per atom =  -5.96048755449887
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0