smact.lattice module

Contents

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)[source]#

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.

Variables:

  • sites – A list of Site objects [SiteA, SiteB, SiteC, …]

  • coordinates (comprising the basis sites in Cartesian)

  • space_group – Integer space group number according to the

  • Crystallography. (International Tables for)

  • strukturbericht

  • applicable (Strukturbericht identity, if)

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

Bases: object

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

The Site object is primarily used within Lattice objects.

Variables:

  • position – A list of fractional coordinates [x,y,z]

  • oxidation_states – A list of possible oxidation states e.g. [-1,0,1]

Contents