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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_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 15:15:48      -59.078115        27.713429
BFGS:    1 15:15:48      -68.697809        13.674670
BFGS:    2 15:15:48      -70.128818         6.081297
BFGS:    3 15:15:48      -70.310468         3.114457
BFGS:    4 15:15:48      -70.380614         0.100354
BFGS:    5 15:15:48      -70.380792         0.046675
BFGS:    6 15:15:48      -70.381000         0.083904
BFGS:    7 15:15:48      -70.382151         0.306422
BFGS:    8 15:15:48      -70.384358         0.547273
BFGS:    9 15:15:48      -70.388662         0.753306
BFGS:   10 15:15:48      -70.393037         0.783141
BFGS:   11 15:15:48      -70.397222         0.699410
BFGS:   12 15:15:48      -70.400732         0.537701
BFGS:   13 15:15:48      -70.403141         0.318501
BFGS:   14 15:15:48      -70.404108         0.049140
BFGS:   15 15:15:48      -70.404116         0.011764
BFGS:   16 15:15:48      -70.404119         0.007955
BFGS:   17 15:15:48      -70.404125         0.000041
BFGS:   18 15:15:48      -70.404125         0.000000
BFGS:   19 15:15:48      -70.404125         0.000000
Minimization converged after 19 steps.
Maximum force component: 1.7816418351590177e-10 eV/Angstrom
Maximum stress component: 4.563032080522714e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O']
basis =  [[0.        0.        0.       ]
 [0.5       0.        0.5      ]
 [0.        0.5       0.5      ]
 [0.5       0.5       0.       ]
 [0.1205592 0.1205592 0.1205592]
 [0.3794408 0.8794408 0.6205592]
 [0.8794408 0.6205592 0.3794408]
 [0.6205592 0.3794408 0.8794408]
 [0.8794408 0.8794408 0.8794408]
 [0.6205592 0.1205592 0.3794408]
 [0.1205592 0.3794408 0.6205592]
 [0.3794408 0.6205592 0.1205592]]
cellpar =  Cell([[6.065906113218213, -4.031294914768159e-36, 0.0], [2.3499597114597567e-35, 6.065906113218213, 0.0], [0.0, 0.0, 6.065906113218213]])
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]
 [-1.78164184e-10 -1.78164184e-10 -1.78164184e-10]
 [ 1.78164184e-10  1.78164184e-10 -1.78164184e-10]
 [ 1.78164184e-10 -1.78164184e-10  1.78164184e-10]
 [-1.78164184e-10  1.78164184e-10  1.78164184e-10]
 [ 1.78164184e-10  1.78164184e-10  1.78164184e-10]
 [-1.78164184e-10 -1.78164184e-10  1.78164184e-10]
 [-1.78164184e-10  1.78164184e-10 -1.78164184e-10]
 [ 1.78164184e-10 -1.78164184e-10 -1.78164184e-10]]
stress =  [4.56303208e-12 4.56303208e-12 4.56303208e-12 0.00000000e+00
 0.00000000e+00 5.71712645e-32]
energy per atom =  -5.774624570307856
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0