radtools.Crystal

class radtools.Crystal(lattice: Lattice = None, atoms=None, relative=True, standardize=True, **kwargs)

Crystal class.

It is a child of Lattice class.

Iterable over atoms. All attributes of the Lattice are accessible directly from the crystal:

>>> import radtools as rad
>>> cub = rad.lattice_example("CUB")
>>> crystal = rad.Crystal(cub)
>>> 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.

relativebool, default True

Whether atoms positions are in relative coordinates.

standardizebool, default True

Whether to standardize the lattice.

**kwargs

Keyword arguments for Lattice initialization.

Attributes:

atomslist

List of atoms of the crystal.

Methods:

add_atom([new_atom, relative])	Add atom to the crystal.
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, index, relative])	Getter for the atom coordinates.
get_distance(atom1, atom2[, R, index1, ...])	Getter for distance between the atom1 and atom2.
get_vector(atom1, atom2[, R, index1, ...])	Getter for vector from atom1 to atom2.
lattice_points([relative, reciprocal, normalize])	Compute lattice points
mag_dipdip_energy(na, nb, nc[, progress_bar])	Computes magnetic dipole-dipole energy.
remove_atom(atom[, index])	Remove atom from the crystal.
type([eps_rel])	Identify the lattice type.
voronoi_cell([reciprocal, normalize])	Computes Voronoi edges around (0,0,0) point.

Properties:

a	Length of the first lattice vector \(\vert\vec{a}_1\vert\).
a1	First lattice vector \(\vec{a}_1\).
a2	Second lattice vector \(\vec{a}_2\).
a3	Third lattice vector \(\vec{a}_3\).
alpha	Angle between second and third lattice vector.
b	Length of the second lattice vector \(\vert\vec{a}_2\vert\).
b1	First reciprocal lattice vector.
b2	Second reciprocal lattice vector.
b3	Third reciprocal lattice vector.
beta	Angle between first and third lattice vector.
c	Length of the third lattice vector \(\vert\vec{a}_3\vert\).
cell	Unit cell of the lattice.
centring_type	Centring type.
conv_a	Length of the first vector of the conventional cell.
conv_a1	First vector of the conventional cell.
conv_a2	Second vector of the conventional cell.
conv_a3	Third vector of the conventional cell.
conv_alpha	Angle between second and third conventional lattice vector.
conv_b	Length of the second vector of the conventional cell.
conv_beta	Angle between first and third conventional lattice vector.
conv_c	Length of the third vector of the conventional cell.
conv_cell	Conventional cell.
conv_gamma	Angle between first and second conventional lattice vector.
conv_parameters	Return conventional cell parameters.
conv_unit_cell_volume	Volume of the conventional unit cell.
crystal_family	Crystal family.
eps	Epsilon parameter.
eps_rel	Relative epsilon
gamma	Angle between first and second lattice vector.
k_a	Length of the first reciprocal lattice vector \(\vert\vec{b}_1\vert\).
k_alpha	Angle between second and third reciprocal lattice vector.
k_b	Length of the second reciprocal lattice vector \(\vert\vec{b}_2\vert\).
k_beta	Angle between first and third reciprocal lattice vector.
k_c	Length of the third reciprocal lattice vector \(\vert\vec{b}_3\vert\).
k_gamma	Angle between first and second reciprocal lattice vector.
kpoints	Instance of Kpoints with the high symmetry points and path.
lattice	Lattice of the crystal.
name	Human-readable name of the Bravais lattice type.
parameters	Return cell parameters.
pearson_symbol	Pearson symbol.
reciprocal_cell	Reciprocal cell.
reciprocal_cell_volume	Volume of the reciprocal cell.
reciprocal_parameters	Return reciprocal cell parameters.
unit_cell_volume	Volume of the unit cell.
variation	Variation of the lattice, if any.