smact.lattice module¶
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class
smact.lattice.
Lattice
(sites, space_group=1, strukturbericht=False)[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.
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basis_sites
¶ A list of Site objects [SiteA, SiteB, SiteC, …]
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comprising the basis sites in Cartesian coordinates
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space_group
¶ Integer space group number according to the
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International Tables for Crystallography.
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structurbericht
¶
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Structurbericht identity, if applicable
Type: e.g. ‘B1’
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lattice_vector_calc
()¶
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class
smact.lattice.
Site
(position, oxidation_states=[0])[source]¶ Bases:
object
A single lattice site with a list of possible oxidation states.
The Site object is primarily used within Lattice objects.
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position
¶ A list of fractional coordinates [x,y,z]
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oxidation_states
¶ A list of possible oxidation states e.g. [-1,0,1]
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