- Structures are named in the format [startingconformer]_[spacegroup]_[idnumber]
- Structures are all DFT-optimised using VASP as described in the publication
- Structures have been re-symmetrised and standardised in their unit cell
  definitions (using SPGLib, Togo and Tanaka, https://doi.org/10.48550/arXiv.1808.01590)
- CSV file contains energies and densities; energies are cohesive energies
  (i.e. lattice energy plus intramolecular strain) per molecule, and thus
  directly comparable across different space groups and starting conformers.
- CSV file also indicates the best matches to experimentally-known structures,
  defined as those giving the smallest RMSD in 30-molecule cluster overlay
  comparisons in Mercury.
