Data for "Resolving the Cu(bdc) conundrum"

The dataset covers all relevant input and output files for the modelling part of the publication:

"Resolving the Cu(bdc) conundrum: identifying non-porous packing of prototypical coordination-network thin films combining advanced diffraction techniques and computational modelling", which is about to appear in Advanced Functional Materials.

The Methods Section as well as the Supporting Information of the paper provide a very detailed description of the employed scientific approaches and the used Methodology.

The names of the directories align with the names of candidate structures discussed in the publication, such that the meaning of the different Datasets becomes apparent from the contents of the paper. FM, AFM and NM refer to the magnetic coupling between the metal-ions present in each unit cell.