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 18:21:54      -64.282120        2.9959
BFGS:    1 18:21:54      -64.515274        0.7592
BFGS:    2 18:21:54      -64.534593        0.1363
BFGS:    3 18:21:54      -64.535275        0.0072
BFGS:    4 18:21:54      -64.535277        0.0001
BFGS:    5 18:21:54      -64.535277        0.0000
BFGS:    6 18:21:54      -64.535277        0.0000
Minimization converged after 6 steps.
Maximum force component: 1.5024985963819786e-30 eV/Angstrom
Maximum stress component: 5.6173851154026e-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, -4.935531026834856e-34, 9.267843644255804e-35], [-2.6581339874335086e-33, 4.155585267372409, 4.3367012059567295e-19], [1.8784494408370858e-34, 4.336701205956708e-19, 4.155585267372409]])
forces =  [[ 1.50249860e-30  5.46363126e-31  5.46363126e-31]
 [ 2.73181563e-31  1.09272625e-30 -1.09272625e-30]
 [-4.09772344e-31 -1.09272625e-30 -1.14035135e-49]
 [-4.09772344e-31  5.70175673e-50  5.46363126e-31]
 [-2.39033868e-31 -6.82953907e-32 -7.85396994e-31]
 [ 2.73181563e-31  7.34175451e-31  4.78067735e-31]
 [-1.21437742e-30 -1.05857856e-30 -3.24403106e-31]
 [-6.82953907e-31  2.04886172e-31 -3.41476954e-32]]
stress =  [-5.61738512e-14 -5.61738512e-14 -5.61738512e-14 -1.85682539e-30
 -7.37558552e-33 -5.54852253e-50]
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