Crystal3DStructure

class sknano.core.structures.Crystal3DStructure(lattice=None, basis=None, coords=None, cartesian=False, scaling_matrix=None, structure=None, **kwargs)

Bases: sknano.core.structures.CrystalStructureBase

Base class for 3D crystal structures.

Parameters:

• lattice (LatticeBase sub-class) –
• basis ({list, BasisAtoms}) –
• coords ({list}, optional) –
• cartesian ({bool}, optional) –
• scaling_matrix ({int, list}, optional) –
• structure (Crystal3DStructure, optional) –

Attributes

atoms	Structure Atoms.
basis	Structure BasisAtoms.
crystal_cell	Structure CrystalCell.
fmtstr	Format string.
lattice	Structure Crystal3DLattice.
lattice_shift	Lattice displacement vector.
scaling_matrix	CrystalCell.scaling_matrix.
structure	An alias to self.
unit_cell	Structure UnitCell.

Methods

clear()	Clear list of StructureMixin.atoms.
from_pymatgen_structure(structure)	Return a Crystal3DStructure from a pymatgen.core.Structure.
from_spacegroup(sg[, lattice, basis, ...])	Return a Crystal3DStructure from a spacegroup number/symbol.
make_supercell(scaling_matrix[, wrap_coords])	Make supercell.
rotate(**kwargs)	Rotate crystal cell lattice, basis, and unit cell.
todict()	Return dict of constructor parameters.
transform_lattice(scaling_matrix[, ...])	Transform structure lattice.
translate(t[, fix_anchor_points])	Translate crystal cell lattice, basis, and unit cell.

Methods Summary

from_pymatgen_structure(structure)	Return a Crystal3DStructure from a pymatgen.core.Structure.
from_spacegroup(sg[, lattice, basis, ...])	Return a Crystal3DStructure from a spacegroup number/symbol.

Methods Documentation

classmethod from_pymatgen_structure(structure)

Return a Crystal3DStructure from a pymatgen.core.Structure.

Parameters:structure (pymatgen.core.Structure) – Returns: Return type:Crystal3DStructure

classmethod from_spacegroup(sg, lattice=None, basis=None, coords=None, structure=None, **kwargs)

Return a Crystal3DStructure from a spacegroup number/symbol.

Parameters:

• sg (int or str) –
• lattice (Crystal3DLattice) –
• basis (list of strs) –
• coords (list of floats) –

Returns:

Return type:

Crystal3DStructure

Notes

Under the hood, this method generates a Crystal3DStructure from a pymatgen.core.Structure.

See also

pymatgen_structure