element(s):
['C']
AFLOW prototype label:
A_cI16_229_f
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.8764', '0.16261302']
model name:
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.16261302 0.16261302 0.16261302]]
spacegroup =  229
cell =  [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:43:06     -121.755222        7.3502
BFGS:    1 17:43:06     -121.683424       11.5110
BFGS:    2 17:43:06     -123.985107        6.1262
BFGS:    3 17:43:06     -125.189884        6.3980
BFGS:    4 17:43:07     -126.299269        6.7275
BFGS:    5 17:43:07     -127.396682        6.5964
BFGS:    6 17:43:07     -128.133136        5.0198
BFGS:    7 17:43:07     -128.250460        5.8302
BFGS:    8 17:43:07     -128.409898        5.3520
BFGS:    9 17:43:07     -128.762679        2.3452
BFGS:   10 17:43:07     -128.809343        0.7407
BFGS:   11 17:43:07     -128.811838        0.0747
BFGS:   12 17:43:07     -128.812013        0.0212
BFGS:   13 17:43:07     -128.812043        0.0003
BFGS:   14 17:43:07     -128.812043        0.0000
BFGS:   15 17:43:07     -128.812043        0.0000
BFGS:   16 17:43:07     -128.812043        0.0000
Minimization converged after 16 steps.
Maximum force component: 6.893332497087148e-10 eV/Angstrom
Maximum stress component: 1.9105558374598231e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.16133933 0.16133933 0.16133933]
 [0.83866067 0.83866067 0.16133933]
 [0.83866067 0.16133933 0.83866067]
 [0.16133933 0.83866067 0.83866067]
 [0.16133933 0.16133933 0.83866067]
 [0.83866067 0.83866067 0.83866067]
 [0.16133933 0.83866067 0.16133933]
 [0.83866067 0.16133933 0.16133933]
 [0.66133933 0.66133933 0.66133933]
 [0.33866067 0.33866067 0.66133933]
 [0.33866067 0.66133933 0.33866067]
 [0.66133933 0.33866067 0.33866067]
 [0.66133933 0.66133933 0.33866067]
 [0.33866067 0.33866067 0.33866067]
 [0.66133933 0.33866067 0.66133933]
 [0.33866067 0.66133933 0.66133933]]
cellpar =  Cell([[4.99116851380436, -1.9462439146982228e-32, 1.797781847164221e-32], [2.6409926056137025e-34, 4.99116851380436, 7.47959661610202e-18], [-1.913674267335884e-32, 7.479596616102051e-18, 4.99116851380436]])
forces =  [[-6.8933325e-10 -6.8933325e-10 -6.8933325e-10]
 [ 6.8933325e-10  6.8933325e-10 -6.8933325e-10]
 [ 6.8933325e-10 -6.8933325e-10  6.8933325e-10]
 [-6.8933325e-10  6.8933325e-10  6.8933325e-10]
 [-6.8933325e-10 -6.8933325e-10  6.8933325e-10]
 [ 6.8933325e-10  6.8933325e-10  6.8933325e-10]
 [-6.8933325e-10  6.8933325e-10 -6.8933325e-10]
 [ 6.8933325e-10 -6.8933325e-10 -6.8933325e-10]
 [-6.8933325e-10 -6.8933325e-10 -6.8933325e-10]
 [ 6.8933325e-10  6.8933325e-10 -6.8933325e-10]
 [ 6.8933325e-10 -6.8933325e-10  6.8933325e-10]
 [-6.8933325e-10  6.8933325e-10  6.8933325e-10]
 [-6.8933325e-10 -6.8933325e-10  6.8933325e-10]
 [ 6.8933325e-10  6.8933325e-10  6.8933325e-10]
 [-6.8933325e-10  6.8933325e-10 -6.8933325e-10]
 [ 6.8933325e-10 -6.8933325e-10 -6.8933325e-10]]
stress =  [ 1.91055584e-10  1.91055584e-10  1.91055584e-10 -1.97431687e-28
  4.18917454e-32  5.82400967e-49]
energy per atom =  -7.947861240650861
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0