spglib.cell module

Cell operations and standardizations.

spglib.cell.find_primitive(cell, symprec=1e-05, angle_tolerance=-1.0)

Primitive cell is searched in the input cell. If it fails, None is returned.

The primitive cell is returned by a tuple of (lattice, positions, numbers).

Return type:

tuple[Sequence[Sequence[float]], Sequence[Sequence[float]], Sequence[int]] | None

Notes

Changed in version 1.8.

The detailed control of standardization of unit cell can be done using standardize_cell().

spglib.cell.refine_cell(cell, symprec=1e-05, angle_tolerance=-1.0)

Return refined cell. When the search failed, None is returned.

The standardized unit cell is returned by a tuple of (lattice, positions, numbers).

Return type:

tuple[Sequence[Sequence[float]], Sequence[Sequence[float]], Sequence[int]] | None

Notes

Changed in version 1.8.

The detailed control of standardization of unit cell can be done using standardize_cell().

spglib.cell.standardize_cell(cell, to_primitive=False, no_idealize=False, symprec=1e-05, angle_tolerance=-1.0)

Return standardized cell. When the search failed, None is returned.

Return type:

tuple[Sequence[Sequence[float]], Sequence[Sequence[float]], Sequence[int]] | None

Parameters

cell, symprec, angle_tolerance:

See the docstring of get_symmetry.

to_primitivebool

If True, the standardized primitive cell is created.

no_idealizebool

If True, it is disabled to idealize lengths and angles of basis vectors and positions of atoms according to crystal symmetry.

Returns

The standardized unit cell or primitive cell is returned by a tuple of (lattice, positions, numbers). If it fails, None is returned.

Notes

Added in version 1.8.

Now refine_cell() and find_primitive() are shorthands of this method with combinations of these options. About the default choice of the setting, see the documentation of hall_number argument of get_symmetry_dataset(). More detailed explanation is shown in the spglib (C-API) document.