asr.structureinfo

Summary

This is the documentation for asr.structureinfo-recipe. This recipe is comprised of a single instruction, namely:

Run this recipe through the CLI interface

$ asr run asr.structureinfo

or as a python module

$ python -m asr.structureinfo

Detailed description

Structural information.

Steps

asr.structureinfo

asr.structureinfo.main(atoms)[source]

Get structural information of atomic structure.

This recipe produces information such as the space group and magnetic state properties that requires only an atomic structure. This recipes read the atomic structure in structure.json.

Parameters

atoms (ase.atoms.Atoms) –

Return type

asr.structureinfo.Result

class asr.structureinfo.Result(cell_area, formula, spglib_dataset, pointgroup, crystal_type, spgnum, has_inversion_symmetry, spacegroup, stoichiometry)[source]
Parameters
  • cell_area (float) –

  • formula (str) –

  • spglib_dataset (dict) –

  • pointgroup (str) –

  • crystal_type (str) –

  • spgnum (int) –

  • has_inversion_symmetry (bool) –

  • spacegroup (str) –

  • stoichiometry (str) –

property cell_area: float

Area of unit-cell [Ų]

property crystal_type: str

Crystal type

property formula: str

Chemical formula.

property has_inversion_symmetry: bool

Material has inversion symmetry

property pointgroup: str

Point group

property spacegroup: str

Space group

property spglib_dataset: dict

SPGLib symmetry dataset.

property spgnum: int

Space group number

property stoichiometry: str

Stoichiometry