structuretoolkit.common.helper.center_coordinates_in_unit_cell

structuretoolkit.common.helper.center_coordinates_in_unit_cell(structure: Atoms, origin: float = 0.0, eps: float = 0.0001) → Atoms

Wrap atomic coordinates within the supercell.

Modifies object in place and returns itself.

Parameters:

• structure (ase.atoms.Atoms)

• origin (float) – 0 to confine between 0 and 1, -0.5 to confine between -0.5 and 0.5

• eps (float) – Tolerance to detect atoms at cell edges

Returns:

reference to this structure

Return type:

ase.atoms.Atoms