element(s):
['C']
AFLOW prototype label:
A_cI8_214_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1243']
model name:
Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.125 0.125 0.125]]
spacegroup =  214
cell =  [[4.1243, 0, 0], [0, 4.1243, 0], [0, 0, 4.1243]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:34:44      -64.282120         2.995891
BFGS:    1 16:34:44      -64.515274         0.759217
BFGS:    2 16:34:45      -64.534593         0.136321
BFGS:    3 16:34:45      -64.535275         0.007208
BFGS:    4 16:34:45      -64.535277         0.000079
BFGS:    5 16:34:45      -64.535277         0.000000
BFGS:    6 16:34:45      -64.535277         0.000000
Minimization converged after 6 steps.
Maximum force component: 1.0927262519141662e-30 eV/Angstrom
Maximum stress component: 5.617385115402603e-14 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C']
basis =  [[0.125 0.125 0.125]
 [0.375 0.875 0.625]
 [0.875 0.625 0.375]
 [0.625 0.375 0.875]
 [0.875 0.375 0.125]
 [0.625 0.625 0.625]
 [0.375 0.125 0.875]
 [0.125 0.875 0.375]]
cellpar =  Cell([[4.155585267372409, 9.895055787033827e-34, 8.070636671555947e-36], [-2.4727517273311092e-33, 4.155585267372409, 4.3367006588240077e-19], [-5.948491091335674e-35, 4.3367006588239687e-19, 4.155585267372409]])
forces =  [[ 3.09467754e-64 -5.46363126e-31  1.09272625e-30]
 [ 1.36590781e-31  5.46363126e-31 -5.46363126e-31]
 [-9.56135470e-31 -5.46363126e-31 -5.70175601e-50]
 [ 2.73181563e-31  2.85087801e-50  2.73181563e-31]
 [-2.39033868e-31  3.20723776e-50  3.07329258e-31]
 [ 5.46363126e-31 -3.92698497e-31  8.19544689e-31]
 [-6.68014291e-31  1.70738477e-32 -6.23195441e-31]
 [-1.36590781e-31 -6.14658517e-31 -3.41476954e-32]]
stress =  [-5.61738512e-14 -5.61738512e-14 -5.61738512e-14 -6.42262511e-31
 -7.37558552e-33  8.30707774e-51]
energy per atom =  -7.958673635794711
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0