SymmetryData#

pydantic model atomate2.common.schemas.symmetry.SymmetryData[source]#

Symmetry data set for materials documents.

field crystal_system: CrystalSystem = None#

The crystal system for this lattice

field symbol: str = None#

The spacegroup symbol for the lattice

field number: int = None#

The spacegroup number for the lattice

field point_group: str = None#

The point group for the lattice

field hall: str = None#

The Hall spacegroup symbol for the lattice

field symprec: float = None#

The precision given to spglib to determine the symmetry of this lattice

field version: str = None#
classmethod from_structure(structure: Structure, symprec: float = SETTINGS.SYMPREC) → SymmetryData[source]#

Create a symmetry data model from a structure.

Parameters:
structureStructure

A pymatgen structure.

symprecfloat

The symmetry precision.

Returns:
SymmetryData

A symmetry data model.