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_XiaoShiHao_2017_PHOC__SM_424780295507_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 15:56:11     -106.866161        15.430098
BFGS:    1 15:56:11     -115.464208        10.132629
BFGS:    2 15:56:11     -116.975978        10.023987
BFGS:    3 15:56:11     -118.503321        10.329728
BFGS:    4 15:56:11     -120.040000         8.765035
BFGS:    5 15:56:11     -120.862641         6.199987
BFGS:    6 15:56:11     -121.433643         4.620689
BFGS:    7 15:56:11     -121.821516         5.042511
BFGS:    8 15:56:12     -121.901464         1.653723
BFGS:    9 15:56:12     -121.911851         0.072670
BFGS:   10 15:56:12     -121.911921         0.005689
BFGS:   11 15:56:12     -121.911921         0.000025
BFGS:   12 15:56:12     -121.911921         0.000000
BFGS:   13 15:56:12     -121.911921         0.000000
Minimization converged after 13 steps.
Maximum force component: 7.273696471003386e-12 eV/Angstrom
Maximum stress component: 2.1387909555278483e-12 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 =  [[0.16533742 0.16533742 0.16533742]
 [0.83466258 0.83466258 0.16533742]
 [0.83466258 0.16533742 0.83466258]
 [0.16533742 0.83466258 0.83466258]
 [0.16533742 0.16533742 0.83466258]
 [0.83466258 0.83466258 0.83466258]
 [0.16533742 0.83466258 0.16533742]
 [0.83466258 0.16533742 0.16533742]
 [0.66533742 0.66533742 0.66533742]
 [0.33466258 0.33466258 0.66533742]
 [0.33466258 0.66533742 0.33466258]
 [0.66533742 0.33466258 0.33466258]
 [0.66533742 0.66533742 0.33466258]
 [0.33466258 0.33466258 0.33466258]
 [0.66533742 0.33466258 0.66533742]
 [0.33466258 0.66533742 0.66533742]]
cellpar =  Cell([[4.965418414195737, 4.30816557215174e-32, -2.207916791834093e-32], [4.3554734835830605e-32, 4.965418414195737, -6.0194156166790335e-18], [1.8772647530433583e-32, -6.019415616679093e-18, 4.965418414195737]])
forces =  [[-7.27369647e-12 -7.27369647e-12 -7.27369647e-12]
 [ 7.27369647e-12  7.27369647e-12 -7.27369647e-12]
 [ 7.27369647e-12 -7.27369647e-12  7.27369647e-12]
 [-7.27369647e-12  7.27369647e-12  7.27369647e-12]
 [-7.27369647e-12 -7.27369647e-12  7.27369647e-12]
 [ 7.27369647e-12  7.27369647e-12  7.27369647e-12]
 [-7.27369647e-12  7.27369647e-12 -7.27369647e-12]
 [ 7.27369647e-12 -7.27369647e-12 -7.27369647e-12]
 [-7.27369647e-12 -7.27369647e-12 -7.27369647e-12]
 [ 7.27369647e-12  7.27369647e-12 -7.27369647e-12]
 [ 7.27369647e-12 -7.27369647e-12  7.27369647e-12]
 [-7.27369647e-12  7.27369647e-12  7.27369647e-12]
 [-7.27369647e-12 -7.27369647e-12  7.27369647e-12]
 [ 7.27369647e-12  7.27369647e-12  7.27369647e-12]
 [-7.27369647e-12  7.27369647e-12 -7.27369647e-12]
 [ 7.27369647e-12 -7.27369647e-12 -7.27369647e-12]]
stress =  [ 2.13879096e-12  2.13879096e-12  2.13879096e-12 -1.60190319e-29
 -7.33229923e-33  1.03339349e-49]
energy per atom =  -7.511259010255377
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0