wulfric.SpglibData

class wulfric.SpglibData(cell, atoms, spglib_symprec=1e-05, spglib_angle_tolerance=-1)

Data from spglib.

Added in version 0.7.0.

Parameters:

cell(3, 3) array-like

See get_spglib_data().

atomsdict

See get_spglib_data().

spglib_symprecfloat, default \(10^{-5}\)

See get_spglib_data().

spglib_angle_tolerancefloat, default -1

See get_spglib_data().

Methods:

Properties:

original_cell	Same as the given cell.
original_positions	Same as the given atoms["positions"].
original_types	Same as wulfric.get_spglib_types(atoms=atoms) for given atoms.
spglib_version	Version of spglib that was used to create this dataset.
space_group_number	Number of the space group.
crystal_family	Crystal family.
centring_type	Centring type.
conventional_cell	Conventional cell associated with the given structure in the same spatial orientation.
conventional_positions	N relative positions of the atoms in the basis of spglib_data.conventional_cell.
conventional_types	N types of the atoms.
primitive_cell	Primitive cell associated with the given structure in the same spatial orientation.
primitive_positions	M relative positions of the atoms in the basis of spglib_data.primitive_cell.
primitive_types	M types of the atoms.
symprec	Tolerance parameter that was used to call spglib.
angle_tolerance	Tolerance parameter that was used to call spglib.