CNTmetallic = createNanotubeForCentralRegion(4,4,reps=5,elements=(Carbon,Carbon))
from ATK.KohnSham import *
# Define elements and unit cell coordinates
elements = [Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon,
Carbon, Carbon, Carbon, Carbon]
coordinates = [[ 10.32234097, 7.60652113, 0. ],
[ 10.32234097, 7.60652113, 2.46297622],
[ 10.32234097, 7.60652113, 4.92595243],
[ 10.32234097, 7.60652113, 7.38892889],
[ 10.32234097, 7.60652113, 9.85190487],
[ 10.32234097, 7.60652113, 12.31488132],
[ 9.52689552, 9.52689552, 1.23148811],
[ 9.52689552, 9.52689552, 3.69446445],
[ 9.52689552, 9.52689552, 6.15744066],
[ 9.52689552, 9.52689552, 8.62041664],
[ 9.52689552, 9.52689552, 11.0833931 ],
[ 9.52689552, 9.52689552, 13.54636955],
[ 7.60652113, 10.32234097, 0. ],
[ 7.60652113, 10.32234097, 2.46297622],
[ 7.60652113, 10.32234097, 4.92595243],
[ 7.60652113, 10.32234097, 7.38892889],
[ 7.60652113, 10.32234097, 9.85190487],
[ 7.60652113, 10.32234097, 12.31488132],
[ 5.68614626, 9.52689552, 1.23148811],
[ 5.68614626, 9.52689552, 3.69446445],
[ 5.68614626, 9.52689552, 6.15744066],
[ 5.68614626, 9.52689552, 8.62041664],
[ 5.68614626, 9.52689552, 11.0833931 ],
[ 5.68614626, 9.52689552, 13.54636955],
[ 4.89070082, 7.60652113, 0. ],
[ 4.89070082, 7.60652113, 2.46297622],
[ 4.89070082, 7.60652113, 4.92595243],
[ 4.89070082, 7.60652113, 7.38892889],
[ 4.89070082, 7.60652113, 9.85190487],
[ 4.89070082, 7.60652113, 12.31488132],
[ 5.68614626, 5.68614626, 1.23148811],
[ 5.68614626, 5.68614626, 3.69446445],
[ 5.68614626, 5.68614626, 6.15744066],
[ 5.68614626, 5.68614626, 8.62041664],
[ 5.68614626, 5.68614626, 11.0833931 ],
[ 5.68614626, 5.68614626, 13.54636955],
[ 7.60652113, 4.89070082, 0. ],
[ 7.60652113, 4.89070082, 2.46297622],
[ 7.60652113, 4.89070082, 4.92595243],
[ 7.60652113, 4.89070082, 7.38892889],
[ 7.60652113, 4.89070082, 9.85190487],
[ 7.60652113, 4.89070082, 12.31488132],
[ 9.52689552, 5.68614626, 1.23148811],
[ 9.52689552, 5.68614626, 3.69446445],
[ 9.52689552, 5.68614626, 6.15744066],
[ 9.52689552, 5.68614626, 8.62041664],
[ 9.52689552, 5.68614626, 11.0833931 ],
[ 9.52689552, 5.68614626, 13.54636955],
[ 9.95849037, 8.96443081, 0. ],
[ 9.95849037, 8.96443081, 2.46297622],
[ 9.95849037, 8.96443081, 4.92595243],
[ 9.95849037, 8.96443081, 7.38892889],
[ 9.95849037, 8.96443081, 9.85190487],
[ 9.95849037, 8.96443081, 12.31488132],
[ 8.30942726, 10.22980118, 1.23148811],
[ 8.30942726, 10.22980118, 3.69446445],
[ 8.30942726, 10.22980118, 6.15744066],
[ 8.30942726, 10.22980118, 8.62041664],
[ 8.30942726, 10.22980118, 11.0833931 ],
[ 8.30942726, 10.22980118, 13.54636955],
[ 6.24861097, 9.95849037, 0. ],
[ 6.24861097, 9.95849037, 2.46297622],
[ 6.24861097, 9.95849037, 4.92595243],
[ 6.24861097, 9.95849037, 7.38892889],
[ 6.24861097, 9.95849037, 9.85190487],
[ 6.24861097, 9.95849037, 12.31488132],
[ 4.98324013, 8.30942726, 1.23148811],
[ 4.98324013, 8.30942726, 3.69446445],
[ 4.98324013, 8.30942726, 6.15744066],
[ 4.98324013, 8.30942726, 8.62041664],
[ 4.98324013, 8.30942726, 11.0833931 ],
[ 4.98324013, 8.30942726, 13.54636955],
[ 5.25455189, 6.24861097, 0. ],
[ 5.25455189, 6.24861097, 2.46297622],
[ 5.25455189, 6.24861097, 4.92595243],
[ 5.25455189, 6.24861097, 7.38892889],
[ 5.25455189, 6.24861097, 9.85190487],
[ 5.25455189, 6.24861097, 12.31488132],
[ 6.903615 , 4.98324013, 1.23148811],
[ 6.903615 , 4.98324013, 3.69446445],
[ 6.903615 , 4.98324013, 6.15744066],
[ 6.903615 , 4.98324013, 8.62041664],
[ 6.903615 , 4.98324013, 11.0833931 ],
[ 6.903615 , 4.98324013, 13.54636955],
[ 8.96443081, 5.25455189, 0. ],
[ 8.96443081, 5.25455189, 2.46297622],
[ 8.96443081, 5.25455189, 4.92595243],
[ 8.96443081, 5.25455189, 7.38892889],
[ 8.96443081, 5.25455189, 9.85190487],
[ 8.96443081, 5.25455189, 12.31488132],
[ 10.22980118, 6.903615 , 1.23148811],
[ 10.22980118, 6.903615 , 3.69446445],
[ 10.22980118, 6.903615 , 6.15744066],
[ 10.22980118, 6.903615 , 8.62041664],
[ 10.22980118, 6.903615 , 11.0833931 ],
[ 10.22980118, 6.903615 , 13.54636955]]*Angstrom
# Set up periodic atom configuration
periodic_atom_configuration = MoleculeConfiguration(
elements,
cartesian_coordinates=coordinates
)