SpacegroupInfo

class ase2sprkkr.bindings.spglib.SpacegroupInfo(atoms, spacegroup, dataset=None, equivalent_sites=None)

Class, that carry information about spacegroup and symmetry of a structure

Class hierarchy

Constructor

Parameters

• atoms (sprkkr_atoms.SPRKKRAtoms) –

• spacegroup (Optional[Spacegroup]) –

• dataset (Optional[Dict]) –

• equivalent_sites (Optional[UniqueValuesMapping]) –

__init__(atoms, spacegroup, dataset=None, equivalent_sites=None)

Parameters

• atoms (SPRKKRAtoms) – ASE atoms object desribed by the SpacegroupInfo

• spacegroup (Optional[Spacegroup]) – ASE spacegroup object. If None, there is no symmetry in the crystal.

• dataset (Optional[Dict]) – SPGLib dataset - a dictionary, containing many informations about the symmetry and spacegroup of the structure. If it is not provided, and spacegroup is not None the spacegroup is recomputed to obtain the dataset, if the dataset is requested.

• equivalent_sites (Optional[UniqueValuesMapping]) – Object, that provides equivalence classes for the atoms. If it is not provided, and spacegroup is not None, the spacegroup is recomputed to obtain the equivalence equivalent_sites, if the equivalent_sites is requested.

number()

Returns

Spacegroup number or None, if there is no spacegroup.

Return type

spacegroup

property dataset: Optional[Dict]

property equivalent_sites: UniqueValuesMapping

Object, that provide equivalence classes for the atoms. If it is not provided, and spacegroup is not None, the spacegroup is recomputed to obtain the equivalent_sites, if the equivalent_sites is requested.

recompute(allow_change=True)

Recompute spacegroup, dataset and equivalent_sites.

allow_change

If False, the resulting spacegroup have to be the same as the old one. Used, if the spacegroup info have been constructed using a spacegroup without providing spglib dataset.

Parameters

allow_change (bool) –

static compute_spacegroup_info(atoms, atomic_numbers=None, consider_old=False, precision=1e-05, angular_precision=1.0)

Return the values needed to create (or update) Spacegroup that suits to the atoms’ cell structure.

For the parameters description, see the ‘from_atoms() method.

Returns

• spacegroup – ASE Spacegroup object, describing the spacegroup

• dataset – Dataset, describing symmetry- and spacegroup-related information about the structure, see the Spglib documentation <https://spglib.github.io/spglib/dataset.html#spglib-dataset> for the documentation of the members of the dataset and the `documentation of the C-to-python Spglib binding <https://spglib.github.io/spglib/python-spglib.html> for the names of the members (which slightly differ from the names in the C structure)

• equivalent_sites – The map of equivalent atoms.

Parameters

• atoms (Atoms) –

• atomic_numbers (List) –

• consider_old (bool) –

• precision (float) –

• angular_precision (float) –

Return type

Tuple[Spacegroup, Dict, UniqueValuesMapping]

static from_atoms(atoms, atomic_numbers=None, consider_old=False, precision=1e-05, angular_precision=1.0)

Create SpacegroupInfo for given ASE Atoms object.

Parameters

• atoms (Atoms) – ASE atoms structure

• atomic_numbers (Optional[List]) – The atomic numbers can be overriden, e.g. to force (partialy) break the symmetry. The atomic numbers have not to be the real ones, they can be (and are treated) just the labels of equivalence classes.

• consider_old (bool) –

• precision (float) – The tolerated unprecision

• angular_precision (float) – The tolerated unprecision in angular coordinate

Return type

SpacegroupInfo