orgdisord.disordered_structure.from_disorder_components#

orgdisord.disordered_structure.from_disorder_components(atoms_maj, atoms_min, tolerance=0.01, symprec=0.001, ratio=None, group_occupancies=None)[source]#

Given the major and minor components of a disordered structure, (i.e. two fully ordered structures representing the two disordered structures) return a DisorderedStructure object.

Limitations: At the moment it only works for 1 assembly and two groups.

We also need to generalise the choice of symmetry operation subset!

Parameters

  • atoms_maj (Atoms) – The P1, ordered major component of the disordered structure.

  • atoms_min (Atoms) – The P1, ordered minor component of the disordered structure.

  • tolerance (float) – The tolerance for determining if two atoms in the same position. (Å)

  • symprec (float) – Tolerance used for finding the spacegroup using spglib).

  • ratio (float) – The ratio of the occupancies of the two groups. For example 0.75 means that the major component has an occupancy of 0.75. If None, then the ratio is determined from the occupancies of the atoms in the two structures or the group_occupancies.

  • group_occupancies (list) – The occupancies of the two groups. If None, then the occupancies are determined from the occupancies of the atoms in the two structures.

Returns

The disordered structure.

Return type

DisorderedStructure