Explanation of examples:
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- example1:  Ca/Mg substitutions in a 2x2x2 supercell of rocksalt MgO. VASP input files created. 

- example2:  Al/Fe substitution in magnetite Fe3O4 (cubic unit cell of the spinel structure). Here the substitution will occur in both tetrahedral and octahedral sites, so in principle it is possible to study the distribution of substitutions over the two different sites. VASP input files created. 

- example3:  Fe/Sb disorder in 2x2x2 supercell of rutile FeSbO4. Since starting from Fe2O4 or Sb2O4 is chemically weird in terms of oxidation states, I start with a generic MO2 composition, and then replace M(IV) by equal parts of Fe(III) and Sb(V). VASP input files created. See Grau-Crespo et al. Chemistry of Materials (2004): https://pubs.acs.org/doi/abs/10.1021/cm035271y.  

- example4:  Al/Fe substitution in 2x2x2 supercell of LaFeO3 perovskite, using GULP. It also contains examples of energy extrapolation using SPBE0 and SPBE1 (see folders inside n04) and of grandcanonical statistics (x0.25 folder). 

- example5:  Averaging (NMR) spectra in the canonical or grand-canonical configurational space of the La2Zr2O7-La2Sn2O7 solid solution. The NMR peaks were originally calculated using CASTEP. Here we show the files for the configurational statistics (but exclude all the DFT files to save space).