Fullerene

class sknano.core.structures.Fullerene(*args, N=None, PG=None, Niso=None, **kwargs)

Bases: sknano.core.structures.CrystalStructureBase

Fullerene structure class.

The fullerene data were downloaded from the The Nanotube Site.

Parameters:

• N (int) – The \(N\) in \(C_N\) where \(N\) is the number of carbon atoms. Always an even integer.
• PG (str, optional) – Point Group symmetry of Fullerene isomer given in Schoenflies notation.
• Niso (int, optional) – Number specifying specific isomer with given PG symmetry. If not None, then PG must also be specified.

Examples

Attributes

N	Number of atoms.
Natoms	Alias for N.
Niso	Isomer number.
Nisomers	Return number of N isomers.
PG	Point Group symmetry in Schoenflies notation.
atoms	Structure Atoms.
basis	Structure BasisAtoms.
crystal_cell	Structure CrystalCell.
data	Return dict of Fullerene data.
datafile	Return Fullerene xyz structure data file.
fmtstr	Format string.
lattice	Structure Crystal3DLattice.
lattice_shift	Lattice displacement vector.
name	Return string representation if N is not None else None.
point_groups	List of point groups.
scaling_matrix	CrystalCell.scaling_matrix.
structure	An alias to self.
unit_cell	Structure UnitCell.

Methods

clear()	Clear list of StructureMixin.atoms.
generate_unit_cell()	Generate Fullerene UnitCell.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
todict()	Return dict of Fullerene parameters.
transform_lattice(scaling_matrix[, ...])	Transform structure lattice.
translate(t[, fix_anchor_points])	Translate crystal cell lattice, basis, and unit cell.

Attributes Summary

N	Number of atoms.
Natoms	Alias for N.
Niso	Isomer number.
Nisomers	Return number of N isomers.
PG	Point Group symmetry in Schoenflies notation.
data	Return dict of Fullerene data.
datafile	Return Fullerene xyz structure data file.
name	Return string representation if N is not None else None.
point_groups	List of point groups.

Methods Summary

generate_unit_cell()	Generate Fullerene UnitCell.
todict()	Return dict of Fullerene parameters.

Attributes Documentation

N

Number of atoms.

Natoms

Alias for N.

Niso

Isomer number.

Nisomers

Return number of N isomers.

PG

Point Group symmetry in Schoenflies notation.

data

Return dict of Fullerene data.

datafile

Return Fullerene xyz structure data file.

name

Return string representation if N is not None else None.

point_groups

List of point groups.

Methods Documentation

generate_unit_cell()

Generate Fullerene UnitCell.

todict()

Return dict of Fullerene parameters.