Crystallography code (sknano.core.crystallography)

Contents

2D lattices and structures

Direct2DLatticeMixin	Mixin class for computing the 2D direct lattice parameters from 2D reciprocal lattice parameters.
Reciprocal2DLatticeMixin	Mixin class for computing the 2D reciprocal lattice parameters from 2D direct lattice parameters.
Crystal2DLattice([a, b, gamma, a1, a2, ...])	2D crystal lattice class.
Reciprocal2DLattice([a_star, b_star, ...])	2D reciprocal lattice class.
Crystal2DStructure([lattice, basis, coords, ...])	Base class for 2D crystal structures.

3D lattices and structures

Direct3DLatticeMixin	Mixin class for computing the 3D direct lattice parameters from 3D reciprocal lattice parameters.
Reciprocal3DLatticeMixin	Mixin class for computing the 3D reciprocal lattice parameters from the 3D direct lattice parameters.
Crystal3DLattice([a, b, c, alpha, beta, ...])	3D crystal lattice class.
Reciprocal3DLattice([a_star, b_star, ...])	3D reciprocal lattice class.
Crystal3DStructure([lattice, basis, coords, ...])	Base class for 3D crystal structures.
CaesiumChlorideStructure([a, basis])	Abstract representation of caesium chloride structure.
CsClStructure	alias of CaesiumChlorideStructure
DiamondStructure([a, basis])	Abstract representation of diamond structure.
RocksaltStructure([a, basis])	Abstract representation of caesium chloride structure.
NaClStructure	alias of RocksaltStructure
SphaleriteStructure	alias of ZincblendeStructure
ZincblendeStructure([a, basis])	Abstract representation of caesium chloride structure.
BCCStructure(*args, **kwargs)	BCC structure class.
FCCStructure(*args, **kwargs)	FCC structure class.
HexagonalClosePackedStructure([lattice, ...])	Abstract representation of hexagonal close-packed structure.
CubicClosePackedStructure([lattice, basis, ...])	Abstract representation of cubic close-packed structure.
AlphaQuartz([a, c])	Alpha quartz structure class.
Iron(**kwargs)	Iron structure.
Copper(**kwargs)	Copper structure.
Gold(**kwargs)	Gold structure.
MoS2([a, c, basis])	Molybdenum disulphide structure class.

Helper functions

supercell_lattice_points(supercell_matrix)	Generate the fractional coordinates of lattice points in a supercell lattice.
pymatgen_structure(*args, *[, classmethod])	Helper function to generate a pymatgen.core.Structure.