FCC#

libcasm.xtal.structures.FCC( r: float | None = None, a: float | None = None, atom_type: str = 'A', atom_properties: dict[str, ndarray] = {}, global_properties: dict[str, ndarray] = {}, conventional: bool = False, ) → Structure[source]#

Construct a FCC structure

Parameters:

r (Optional[float] = None) – Specify atomic radius and construct FCC primitive lattice with conventional lattice parameter \(a = 4r / \sqrt{2}\)
a (Optional[float] = None) – Specify the conventional FCC lattice parameter \(a\).
atom_type (str = "A") – Atom type name
atom_properties (Dict[str, numpy.ndarray[numpy.float64[m, 1]]], default={}) – Continuous properties associated with the atom, if present. Keys must be the name of a CASM-supported property type. Values are arrays with dimensions matching the standard dimension of the property type.
global_properties (Dict[str, numpy.ndarray[numpy.float64[m, 1]]], default={}) – Continuous properties associated with entire crystal, if present. Keys must be the name of a CASM-supported property type. Values are (m, 1) arrays with dimensions matching the standard dimension of the property type.
conventional (bool = False) – If True, construct the 4-atom conventional FCC cell instead of the 1-atom primitive cell. Default is False.

Returns:

structure – A primitive FCC structure

Return type:

Structure