Filename notations

Crystal structure filenames have the following structure: modelCation-conf_method_tag1_tag2..., where 'model' means

emptystring external data,
layer single layer in open boundary conditions,
cryst1 crystal with one layer per unit cell,
cryst2 crystal with two layers per unit cell;

'Cation' is the name of the cation as listed here; 'conf' labels conformers and polymorphs; 'method' is either a DFT method or citation to an article for external data; 'tags' are interpreted as follows:

L2 canonically oriented geometry in the "double" cell, that is cell containing two B-atoms (usually it is the minimal cell),
L4 canonically oriented geometry in the "quadruple" cell, that is cell containing four B-atoms (minimal supercell containing no direct interaction with translation images),
L21,L41 same as L2,L4 but for a single layer in open boundary conditions,
AZ external data structure has been modified by A.Z. to make it consistent accross this database,
125K,275K cell measurement temperature.