Result
- class ase2sprkkr.asr.structureinfo.Result(formula, spgnum, spacegroup, spglib_dataset, cell_area, pointgroup, has_inversion_symmetry, crystal_prototype, stoichiometry)[source]
Class hierarchy
Constructor
- Parameters:
formula (str) –
spgnum (int) –
spacegroup (str) –
spglib_dataset (dict) –
cell_area (float | None) –
pointgroup (str) –
has_inversion_symmetry (bool) –
crystal_prototype (str) –
stoichiometry (str) –
- __init__(formula, spgnum, spacegroup, spglib_dataset, cell_area, pointgroup, has_inversion_symmetry, crystal_prototype, stoichiometry)
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