smact.lattice module

This module defines the Lattice and Site classes for crystal structures.

class smact.lattice.Lattice(sites: list[Site], space_group: int = 1, strukturbericht: str | None = None)

Bases: object

A unique set of Sites.

Lattice objects define a general crystal structure, with a space group and a collection of Site objects. These Site objects have their own fractional coordinates and a list of possible oxidation states (see the Site class).

Specific crystal structures with elements assigned to sites are “materials” and use the Atoms class from the Atomic Simulation Environment.

Attributes:

sites: A list of Site objects [SiteA, SiteB, SiteC, …] comprising the basis sites in Cartesian coordinates

space_group: Integer space group number according to the International Tables for Crystallography.

strukturbericht: Strukturbericht identity, if applicable (e.g. ‘B1’)

class smact.lattice.Site(position: list[float], oxidation_states: list[int] | int | None = None)

Bases: object

A single lattice site with a list of possible oxidation states.

The Site object is primarily used within Lattice objects.

Attributes:

position: A list of fractional coordinates [x,y,z] oxidation_states: A list of possible oxidation states e.g. [-1,0,1]