Thermodynamic and electronic properties of solid Na2O–MoO3–UO3 system: a combined experimental and first-principles study

The current repository includes: relaxed unit cells for the known crystal structures of (sodium) uranyl molybdates investigated in the work the corresponding KPOINTS to prove the claimed resolution a generic INCAR file which includes all the parameters used; if one would like to conduct calculations, e.g., without the D3 correction, without SOC or with another U value, they could obtain an INCAR by commenting lines or changing numbers in the attached file.