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 17:26:10      -64.358959         2.236783
BFGS:    1 17:26:10      -64.513415         0.983935
BFGS:    2 17:26:10      -64.551028         0.023392
BFGS:    3 17:26:10      -64.551051         0.000739
BFGS:    4 17:26:11      -64.551051         0.000001
BFGS:    5 17:26:11      -64.551051         0.000000
Minimization converged after 5 steps.
Maximum force component: 2.5558557720405484e-30 eV/Angstrom
Maximum stress component: 3.455525936975812e-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([[4.154036486655127, -1.8664962873562374e-34, 1.5468208880924317e-34], [-2.5970044522412315e-33, 4.154036486655127, -6.951026861491403e-21], [-3.5470107735742985e-35, -6.951026861491961e-21, 4.154036486655127]])
forces =  [[-5.46159497e-31  1.09231899e-30  1.09231899e-30]
 [ 5.97530291e-64 -9.55779120e-31  1.59932306e-51]
 [-1.77501837e-30 -1.70674843e-32 -2.55585577e-30]
 [-4.09619623e-31 -2.45771774e-30 -9.55779120e-31]
 [-1.36539874e-31  1.50193862e-30 -1.36539874e-31]
 [ 2.73079749e-31  8.19239246e-31  7.50969309e-31]
 [ 8.19239246e-31 -1.70674843e-31  9.55779120e-31]
 [-4.09619623e-31  9.30177894e-31  1.46780365e-30]]
stress =  [-3.45552594e-12 -3.45552594e-12 -3.45552594e-12  5.12163347e-29
 -1.90479647e-33  1.99412240e-50]
energy per atom =  -7.960645285068806
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0