The files oxalic_acid_cifs.zip, maleic_hydrazide_cifs.zip and urazole_cifs.zip contain CIF files of the predicted crystal structures of each molecule in the range of 25 kJ/mol from their respective global minima (evaluated at the FIT+DMA force field level). The file name for each structure represents its structure key and is generated during the crystal structure prediction procedure. This key can be used as a reference against the energies given in oxalic_acid_force_field_minima_energies_densities.csv, maleic_hydrazide_force_field_minima_energy_density.csv and urazole_force_field_minima_energies_densities.csv.
Energies in the csv files are given in kJ/mol and calculated as described in the associated publication. These are given in columns headed ff_E (force field energies), vasp_E(PBE) and crystal_E(PBE0). Densities are given for each crystal structure in g/cm^3.