radtools.Crystal

class radtools.Crystal(lattice: Lattice = None, atoms=None)

Crystal class.

Iterable over atoms. All attributes of the Lattice are accessible directly from the crystal or from the lattice attribute, i.e. the following lines are equivalent:

>>> import radtools as rad
>>> cub = rad.lattice_example("CUB")
>>> crystal = rad.Crystal(cub)
>>> crystal.lattice.pearson_symbol
'cP'
>>> crystal.pearson_symbol
'cP'

For the full description of the lattice attributes and methods see Lattice.

Parameters:

latticeLattice, optional

Lattice of the crystal. If not provided, then orthonormal lattice is used ("CUB with \(a = 1\)).

atomslist, optional

List of Atom objects.

Attributes:

atomslist

List of atoms of the crystal.

Methods:

add_atom(new_atom[, relative])	Add atom to the crystall.
converge_mag_dipdip_energy([start, step, ...])	Converge magnetic dipole-dipole energy.
find_primitive_cell()	Detect primitive cell.
get_atom(name[, index, return_all])	Return atom object of the crystal.
get_atom_coordinates(atom[, R, relative])	Getter for the atom coordinates.
get_distance(atom1, atom2[, R])	Getter for distance between the atom1 and atom2.
get_vector(atom1, atom2[, R, relative])	Getter for vector between the atom1 and atom2.
identify([find_primitive])	Identify Bravais lattice type.
mag_dipdip_energy(na, nb, nc[, progress_bar])	Computes magnetic dipole-dipole energy.
remove_atom(atom)	Remove atom from the crystal.

Properties:

cell	Cell of the lattice.
lattice	Lattice of the crystal.