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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
==== 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 18:20:52      -64.358959        2.2368
BFGS:    1 18:20:52      -64.513415        0.9839
BFGS:    2 18:20:52      -64.551028        0.0234
BFGS:    3 18:20:52      -64.551051        0.0007
BFGS:    4 18:20:52      -64.551051        0.0000
BFGS:    5 18:20:52      -64.551051        0.0000
Minimization converged after 5 steps.
Maximum force component: 1.160588931544289e-30 eV/Angstrom
Maximum stress component: 3.4640501961691813e-12 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([[4.1540364866551265, 5.934873634545399e-33, 4.719579341061368e-34], [3.9256929800623314e-33, 4.1540364866551265, -1.0430638224174648e-19], [2.6050973856426067e-34, -1.0430638224174623e-19, 4.1540364866551265]])
forces =  [[ 6.82699371e-32 -2.73079749e-31 -3.07214717e-31]
 [-1.09231899e-30  8.19239246e-31  5.46159497e-31]
 [-5.80694485e-31  5.46159497e-31  2.73079749e-31]
 [-5.46159497e-31  1.16058893e-30  8.19239246e-31]
 [-2.73079749e-31 -1.09231899e-30  5.46159497e-31]
 [ 3.41349686e-31 -2.73079749e-31 -2.73079749e-31]
 [-2.38944780e-31  5.46159497e-31 -3.32815944e-31]
 [-5.46159497e-31 -1.36539874e-31 -1.09231899e-30]]
stress =  [-3.46405020e-12 -3.46405020e-12 -3.46405020e-12 -1.70653875e-28
  1.14287788e-32  3.96271328e-49]
energy per atom =  -7.960645285068812
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0