element(s):
['C']
AFLOW prototype label:
A_cI16_206_c
Parameter names:
['a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4773', '0.15607601']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.15607601 0.15607601 0.15607601]]
spacegroup =  206
cell =  [[4.4773, 0, 0], [0, 4.4773, 0], [0, 0, 4.4773]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:50:11     -120.676596        16.065514
BFGS:    1 15:50:12     -123.592647         7.927420
BFGS:    2 15:50:12     -124.895750         3.208289
BFGS:    3 15:50:12     -124.942525         2.226374
BFGS:    4 15:50:12     -124.970378         0.596094
BFGS:    5 15:50:12     -124.974952         0.101276
BFGS:    6 15:50:12     -124.975001         0.007866
BFGS:    7 15:50:12     -124.975001         0.000326
BFGS:    8 15:50:12     -124.975001         0.000005
BFGS:    9 15:50:12     -124.975001         0.000000
BFGS:   10 15:50:13     -124.975001         0.000000
Minimization converged after 10 steps.
Maximum force component: 2.048508806227106e-09 eV/Angstrom
Maximum stress component: 9.597942058945066e-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 =  [[0.15505436 0.15505436 0.15505436]
 [0.34494564 0.84494564 0.65505436]
 [0.84494564 0.65505436 0.34494564]
 [0.65505436 0.34494564 0.84494564]
 [0.65505436 0.65505436 0.65505436]
 [0.84494564 0.34494564 0.15505436]
 [0.34494564 0.15505436 0.84494564]
 [0.15505436 0.84494564 0.34494564]
 [0.84494564 0.84494564 0.84494564]
 [0.65505436 0.15505436 0.34494564]
 [0.15505436 0.34494564 0.65505436]
 [0.34494564 0.65505436 0.15505436]
 [0.34494564 0.34494564 0.34494564]
 [0.15505436 0.65505436 0.84494564]
 [0.65505436 0.84494564 0.15505436]
 [0.84494564 0.15505436 0.65505436]]
cellpar =  Cell([[4.498652225042031, -5.441439525003192e-36, 0.0], [-4.9130307108101646e-36, 4.498652225042031, 0.0], [0.0, 0.0, 4.498652225042031]])
forces =  [[-2.04850881e-09 -2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09  2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09 -2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09  2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09 -2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09  2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09 -2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09  2.04850881e-09  2.04850881e-09]
 [ 2.04850881e-09  2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09 -2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09  2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09 -2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09  2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09 -2.04850881e-09  2.04850881e-09]
 [-2.04850881e-09  2.04850881e-09 -2.04850881e-09]
 [ 2.04850881e-09 -2.04850881e-09 -2.04850881e-09]]
stress =  [-9.59794206e-10 -9.59794206e-10 -9.59794206e-10  0.00000000e+00
  0.00000000e+00  7.84315717e-62]
energy per atom =  -7.702701522109067
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0