Result

class ase2sprkkr.asr.convex_hull.Result(thermodynamic_stability_level, coefs, indices, references, hform, ehull)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.asr.convex_hull.Result

Constructor

Parameters:
  • thermodynamic_stability_level (str)

  • coefs (List[float] | None)

  • indices (List[int] | None)

  • references (List[dict])

  • hform (float)

  • ehull (float)

__init__(thermodynamic_stability_level, coefs, indices, references, hform, ehull)

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 ehull: float

Energy above convex hull [eV/atom].

property hform: float

Heat of formation [eV/atom].

property references: List[dict]

List of relevant references.

property thermodynamic_stability_level: str

Thermodynamic stability level.

property coefs: List[float] | None

Fraction of decomposing references (see indices doc).

property indices: List[int] | None

Indices of references that this structure will decompose into.

key_descriptions: Dict[str, str] = {'coefs': 'Fraction of decomposing references (see indices doc).', 'ehull': 'Energy above convex hull [eV/atom].', 'hform': 'Heat of formation [eV/atom].', 'indices': 'Indices of references that this structure will decompose into.', 'references': 'List of relevant references.', 'thermodynamic_stability_level': 'Thermodynamic stability level.'}
formats = {'ase_webpanel': <function webpanel>}
_known_data_keys = {'coefs', 'ehull', 'hform', 'indices', 'references', 'thermodynamic_stability_level'}
strict = True