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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
==== 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 15:56:12     -106.901345        15.476404
BFGS:    1 15:56:12     -115.704448        10.317768
BFGS:    2 15:56:12     -117.260271        10.189768
BFGS:    3 15:56:12     -118.812092        10.545433
BFGS:    4 15:56:13     -120.340684         8.295469
BFGS:    5 15:56:13     -121.066410         6.100334
BFGS:    6 15:56:13     -121.687514         3.878814
BFGS:    7 15:56:13     -121.969451         3.754149
BFGS:    8 15:56:13     -122.014574         1.228424
BFGS:    9 15:56:13     -122.019956         0.040718
BFGS:   10 15:56:13     -122.019978         0.001664
BFGS:   11 15:56:13     -122.019978         0.000008
BFGS:   12 15:56:13     -122.019978         0.000000
BFGS:   13 15:56:13     -122.019978         0.000000
Minimization converged after 13 steps.
Maximum force component: 2.658102027975258e-11 eV/Angstrom
Maximum stress component: 2.1996430605680365e-11 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 =  [[0.16549343 0.16549343 0.16549343]
 [0.83450657 0.83450657 0.16549343]
 [0.83450657 0.16549343 0.83450657]
 [0.16549343 0.83450657 0.83450657]
 [0.16549343 0.16549343 0.83450657]
 [0.83450657 0.83450657 0.83450657]
 [0.16549343 0.83450657 0.16549343]
 [0.83450657 0.16549343 0.16549343]
 [0.66549343 0.66549343 0.66549343]
 [0.33450657 0.33450657 0.66549343]
 [0.33450657 0.66549343 0.33450657]
 [0.66549343 0.33450657 0.33450657]
 [0.66549343 0.66549343 0.33450657]
 [0.33450657 0.33450657 0.33450657]
 [0.66549343 0.33450657 0.66549343]
 [0.33450657 0.66549343 0.66549343]]
cellpar =  Cell([[4.964149496289899, -5.025832399260343e-35, 8.666865841807529e-34], [-6.424332081108214e-33, 4.964149496289899, 3.688534060710432e-18], [-2.4666233151391175e-35, 3.6885340607104345e-18, 4.964149496289899]])
forces =  [[-2.65810203e-11 -2.65810203e-11 -2.65810203e-11]
 [ 2.65810203e-11  2.65810203e-11 -2.65810203e-11]
 [ 2.65810203e-11 -2.65810203e-11  2.65810203e-11]
 [-2.65810203e-11  2.65810203e-11  2.65810203e-11]
 [-2.65810203e-11 -2.65810203e-11  2.65810203e-11]
 [ 2.65810203e-11  2.65810203e-11  2.65810203e-11]
 [-2.65810203e-11  2.65810203e-11 -2.65810203e-11]
 [ 2.65810203e-11 -2.65810203e-11 -2.65810203e-11]
 [-2.65810203e-11 -2.65810203e-11 -2.65810203e-11]
 [ 2.65810203e-11  2.65810203e-11 -2.65810203e-11]
 [ 2.65810203e-11 -2.65810203e-11  2.65810203e-11]
 [-2.65810203e-11  2.65810203e-11  2.65810203e-11]
 [-2.65810203e-11 -2.65810203e-11  2.65810203e-11]
 [ 2.65810203e-11  2.65810203e-11  2.65810203e-11]
 [-2.65810203e-11  2.65810203e-11 -2.65810203e-11]
 [ 2.65810203e-11 -2.65810203e-11 -2.65810203e-11]]
stress =  [ 2.19964306e-11  2.19964306e-11  2.19964306e-11 -9.90678877e-28
  2.13412312e-32 -3.64437082e-49]
energy per atom =  -7.518012614437495
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0