element(s):
['C']
AFLOW prototype label:
A_cF8_227_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.5727']
model name:
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0 0 0]]
spacegroup =  227
cell =  [[3.5727, 0, 0], [0, 3.5727, 0], [0, 0, 3.5727]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:39:56      -61.187544        12.585796
BFGS:    1 15:39:57      -62.572005         3.186281
BFGS:    2 15:39:57      -62.723814         2.629895
BFGS:    3 15:39:57      -62.860656         0.650337
BFGS:    4 15:39:57      -62.872266         0.116166
BFGS:    5 15:39:57      -62.872607         0.011499
BFGS:    6 15:39:57      -62.872610         0.000170
BFGS:    7 15:39:57      -62.872610         0.000000
BFGS:    8 15:39:57      -62.872610         0.000000
Minimization converged after 8 steps.
Maximum force component: 7.138449141736753e-31 eV/Angstrom
Maximum stress component: 8.314176830623807e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[1.41240752e-33 0.00000000e+00 0.00000000e+00]
 [1.28559899e-34 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [5.00000000e-01 2.00527707e-33 5.00000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]]
cellpar =  Cell([[3.6196237356885135, -2.824362399891648e-34, 8.306204394843505e-33], [-8.52595703911292e-34, 3.6196237356885135, 1.7888854160227935e-19], [1.5802084944778193e-33, 1.788885416022816e-19, 3.6196237356885135]])
forces =  [[ 2.67691843e-31  4.75896609e-31 -8.17947297e-32]
 [-1.63589459e-31  2.37948305e-31 -4.46153071e-32]
 [ 1.48717690e-32  5.94870762e-32 -3.71794226e-33]
 [-2.97435381e-31  1.04102383e-31 -5.50255455e-31]
 [ 2.67691843e-31  5.94870762e-32 -1.78461229e-31]
 [ 8.73716431e-32 -7.13844914e-31  5.94870762e-32]
 [ 3.19743034e-31 -5.35383686e-31 -2.08204767e-31]
 [-5.35383686e-31  3.27178919e-31  5.94870762e-32]]
stress =  [-8.31417683e-13 -8.31417683e-13 -8.31417683e-13 -4.87725231e-28
  1.88158395e-33  5.79571071e-49]
energy per atom =  -7.761400000677538
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0