Calculation details

The structural information for the database were taken from the Crystallography Open Database (COD) [1,2,3]. The considered materials were published described within the journals Organometallics, Organic Letters, Journal of Organic Chemistry and Organic & Biomolecular Chemistry. COD provides standardized cif-files which were transformed into capable input files for the Vienna ab-initio Simmulation Package (VASP) by applying the Pymatgen package [3]. For the DFT-based calculation using VASP we chose the projector augmented wave method [4,5]. The exchange-correlation functional was approximated by the generalized gradient approximation according to Perdew, Burke and Ernzerhof [6]. The precision flag was set to "normal" and therefore the energy cut-off is given by the maximum of the specified maxima within the POTCAR files. For example for carbon, this value is given by 400 eV. To properly describe the influence of transition metal elements, the calculations were performed spin polarized. The provided structural information were kept and no further relaxation was considered. For the integration in \(\vec{k}\)-space, a \(6\times6\times6\) \(\Gamma\)-centred Monkhorst-Pack [7] was chosen for the self-consistent cycle. The \(\vec{k}\)-path for the band structure calculations was automatically generated by the Pymatgen package.

Please find more details in the paper 10.1371/journal.pone.0171501.

Input files

Self-consistency calculations: INCAR, KPOINTS

Band structure calculations: INCAR, KPOINTS


  1. S. Gražulis, A. Daškevič, A. Merkys, D. Chateigner, L. Lutterotti, M. Quirós, N. R. Serebryanaya, P. Moeck, R. T. Downs, and A. Le Bail, Nucleic Acids Research 40, D420 (2012).
  2. S. Gražulis, D. Chateigner, R. T. Downs, A. F. T. Yokochi, M. Quirós, L. Lutterotti, E. Manakova, J. Butkus, P. Moeck, and A. Le Bail, Journal of Applied Crystallography 42, 726 (2009).
  3. S. P. Ong, W. D. Richards, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, V. L. Chevrier, K. A. Persson, and G. Ceder, Computational Materials Science 68, 314 (2013).
  4. P. E. Blöchl, Physical Review B 50, 17953 (1994).
  5. G. Kresse and D. Joubert, Physical Review B 59, 1758 (1999).
  6. J. P. Perdew, K. Burke, and M. Ernzerhof, Physical Review Letters 77, 3865 (1996).
  7. H. J. Monkhorst and J. D. Pack, Physical Review B 13, 5188 (1976).