smact.lattice module
- class smact.lattice.Lattice(sites, space_group=1, strukturbericht=False)[source]
Bases:
objectA 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.
- basis_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.
- structurbericht
- Structurbericht identity, if applicable
- Type
e.g. ‘B1’
- lattice_vector_calc()
- class smact.lattice.Site(position, oxidation_states=[0])[source]
Bases:
objectA single lattice site with a list of possible oxidation states.
The Site object is primarily used within Lattice objects.
- position
A list of fractional coordinates [x,y,z]
- oxidation_states
A list of possible oxidation states e.g. [-1,0,1]