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 16:43:51     -106.901345        15.476404
BFGS:    1 16:43:52     -115.704448        10.317768
BFGS:    2 16:43:52     -117.260271        10.189768
BFGS:    3 16:43:52     -118.812092        10.545433
BFGS:    4 16:43:53     -120.340684         8.295469
BFGS:    5 16:43:53     -121.066410         6.100334
BFGS:    6 16:43:54     -121.687514         3.878814
BFGS:    7 16:43:54     -121.969451         3.754149
BFGS:    8 16:43:54     -122.014574         1.228424
BFGS:    9 16:43:54     -122.019956         0.040718
BFGS:   10 16:43:55     -122.019978         0.001664
BFGS:   11 16:43:55     -122.019978         0.000008
BFGS:   12 16:43:55     -122.019978         0.000000
BFGS:   13 16:43:56     -122.019978         0.000000
Minimization converged after 13 steps.
Maximum force component: 2.735784016407603e-11 eV/Angstrom
Maximum stress component: 2.2365451758349444e-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([[4.964149496289901, 2.2575619747140934e-32, -7.277475771847348e-33], [2.5862721994680725e-33, 4.964149496289901, 6.115401481734175e-19], [2.2354392463532934e-33, 6.11540148173369e-19, 4.964149496289901]])
forces =  [[-2.73578402e-11 -2.73578402e-11 -2.73578402e-11]
 [ 2.73578402e-11  2.73578402e-11 -2.73578402e-11]
 [ 2.73578402e-11 -2.73578402e-11  2.73578402e-11]
 [-2.73578402e-11  2.73578402e-11  2.73578402e-11]
 [-2.73578402e-11 -2.73578402e-11  2.73578402e-11]
 [ 2.73578402e-11  2.73578402e-11  2.73578402e-11]
 [-2.73578402e-11  2.73578402e-11 -2.73578402e-11]
 [ 2.73578402e-11 -2.73578402e-11 -2.73578402e-11]
 [-2.73578402e-11 -2.73578402e-11 -2.73578402e-11]
 [ 2.73578402e-11  2.73578402e-11 -2.73578402e-11]
 [ 2.73578402e-11 -2.73578402e-11  2.73578402e-11]
 [-2.73578402e-11  2.73578402e-11  2.73578402e-11]
 [-2.73578402e-11 -2.73578402e-11  2.73578402e-11]
 [ 2.73578402e-11  2.73578402e-11  2.73578402e-11]
 [-2.73578402e-11  2.73578402e-11 -2.73578402e-11]
 [ 2.73578402e-11 -2.73578402e-11 -2.73578402e-11]]
stress =  [ 2.23654518e-11  2.23654518e-11  2.23654518e-11  3.99398600e-27
 -9.32814451e-61 -8.46634087e-61]
energy per atom =  -7.518012614437519
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0