Result

class ase2sprkkr.asr.structureinfo.Result(crystal_prototype, spacegroup, pointgroup, spgnum, formula, has_inversion_symmetry, spglib_dataset, stoichiometry, cell_area)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.structureinfo.Result

Constructor

Parameters:
  • crystal_prototype (str)

  • spacegroup (str)

  • pointgroup (str)

  • spgnum (int)

  • formula (str)

  • has_inversion_symmetry (bool)

  • spglib_dataset (dict)

  • stoichiometry (str)

  • cell_area (float | None)

__init__(crystal_prototype, spacegroup, pointgroup, spgnum, formula, has_inversion_symmetry, spglib_dataset, stoichiometry, cell_area)

Instantiate result.

Parameters:
  • data (Dict[str, Any]) – Input data to be wrapped.

  • metadata (dict) – Dictionary containing metadata.

  • strict (bool or None) – Strictly enforce data entries in data.

property cell_area: float | None

Area of unit-cell [Ang^2]

property has_inversion_symmetry: bool

Material has inversion symmetry

property stoichiometry: str

Stoichiometry

property spacegroup: str

Space group

property spgnum: int

Space group number

property pointgroup: str

Point group

property crystal_prototype: str

Crystal prototype

property spglib_dataset: dict

SPGLib symmetry dataset.

property formula: str

Chemical formula.

key_descriptions: Dict[str, str] = {'cell_area': 'Area of unit-cell [`Ang^2`]', 'crystal_prototype': 'Crystal prototype', 'formula': 'Chemical formula.', 'has_inversion_symmetry': 'Material has inversion symmetry', 'pointgroup': 'Point group', 'spacegroup': 'Space group', 'spglib_dataset': 'SPGLib symmetry dataset.', 'spgnum': 'Space group number', 'stoichiometry': 'Stoichiometry'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'cell_area', 'crystal_prototype', 'formula', 'has_inversion_symmetry', 'pointgroup', 'spacegroup', 'spglib_dataset', 'spgnum', 'stoichiometry'}
strict = True