A crystal structure prototype, defining positions of atoms in a unit cell.

name[source]¶

Name of the structure (e.g. Strukturbericht A1).

lattice[source]¶

Lattice vectors the shape of the unit cell.

basis[source]¶

Basis vectors defining positions of atoms in the unit cell.

Public members¶

Prototype(name: str, lattice: list[list[Number]], basis, ...)[source]

Initialize self. See help(type(self)) for accurate signature.

property formula : str[source]

__repr__() → str[source]

Return repr(self).

structures¶

property num_atoms : int[source]

Return the number of atoms in the unit cell

property elements : list[source]

Return list of unique elements in the unit cell

property element_counts : dict[source]

Return count of each unique element in the unit cell

property composition : dict[source]

Return percentage of each unique element in the unit cell

property num_elements : int[source]

Return the number of unique elements in the unit cell