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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 12:53:15      -43.416660        68.477762
BFGS:    1 12:53:15      -68.400209        36.222147
BFGS:    2 12:53:15      -68.829335        14.819577
BFGS:    3 12:53:16      -70.735085        15.202064
BFGS:    4 12:53:16      -62.524883        61.981559
BFGS:    5 12:53:16      -71.738857         7.530118
BFGS:    6 12:53:16      -71.894146         0.691409
BFGS:    7 12:53:16      -71.895245         0.103137
BFGS:    8 12:53:17      -71.895282         0.019721
BFGS:    9 12:53:17      -71.895305         0.032820
BFGS:   10 12:53:17      -71.895452         0.169344
BFGS:   11 12:53:17      -71.895736         0.323445
BFGS:   12 12:53:17      -71.896478         0.541512
BFGS:   13 12:53:17      -71.897909         0.679292
BFGS:   14 12:53:18      -71.899204         0.577305
BFGS:   15 12:53:18      -71.900023         0.282095
BFGS:   16 12:53:18      -71.900140         0.100817
BFGS:   17 12:53:18      -71.900191         0.035438
BFGS:   18 12:53:18      -71.900214         0.003772
BFGS:   19 12:53:18      -71.900214         0.000120
BFGS:   20 12:53:18      -71.900214         0.000006
BFGS:   21 12:53:18      -71.900214         0.000000
Minimization converged after 21 steps.
Maximum force component: 4.2486711931879985e-11 eV/Angstrom
Maximum stress component: 1.6404692767441967e-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.        ]
 [0.12045013 0.12045013 0.12045013]
 [0.37954987 0.87954987 0.62045013]
 [0.87954987 0.62045013 0.37954987]
 [0.62045013 0.37954987 0.87954987]
 [0.87954987 0.87954987 0.87954987]
 [0.62045013 0.12045013 0.37954987]
 [0.12045013 0.37954987 0.62045013]
 [0.37954987 0.62045013 0.12045013]]
cellpar =  Cell([[5.985292877871726, 3.60399298431343e-34, 0.0], [2.097353183519213e-34, 5.985292877871726, 0.0], [0.0, 0.0, 5.985292877871726]])
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]
 [-4.24867119e-11 -4.24867119e-11 -4.24867119e-11]
 [ 4.24867119e-11  4.24867119e-11 -4.24867119e-11]
 [ 4.24867119e-11 -4.24867119e-11  4.24867119e-11]
 [-4.24867119e-11  4.24867119e-11  4.24867119e-11]
 [ 4.24867119e-11  4.24867119e-11  4.24867119e-11]
 [-4.24867119e-11 -4.24867119e-11  4.24867119e-11]
 [-4.24867119e-11  4.24867119e-11 -4.24867119e-11]
 [ 4.24867119e-11 -4.24867119e-11 -4.24867119e-11]]
stress =  [1.64046928e-12 1.64046928e-12 1.64046928e-12 0.00000000e+00
 0.00000000e+00 5.87216639e-32]
energy per atom =  -5.884218090083485
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0