In this repository are attached the input and output files associated the manuscript: 
"Interplay of Dual-Site Metal Disorder on the Thermodynamic Stability and Electronic Structures of Cu(I)-Containing Molybdovanadate and Tungstovanadate Compounds"
Submitted and under revision

##################################################################################################

Calculations simulating the two different polymorphs (alpha and beta) were carried out using the supercell approach, with a doubling of their b-axes, and executed by the Vienna Ab-initio Simulation Program (VASP, http://www.vasp.at; version 6.3.2). All calculations employed PBE functionals.

Calculation files are grouped into one of six folders:

Folder containing calculation files for the CuVMoO6 structure

1-CuVMoO6

Folder containing calculation files for the hypothetical CuVWO6 structure

2-CuVWO6

Folders containing calculation files for the Cu(1.51)V(3.57)Mo(0.43)O(11) structure, modeled as two different polymorphs of Cu3V7Mo1O22

3-CuMo-alpha (alpha polymorph, Cu atoms are oxygen-bridged only to Mo atoms)
4-CuMo-beta (beta polymorph, Cu atoms are oxygen-bridged only to V atoms)

Folders containing calculation files for the Cu(1.59)V(3.52)W(0.48)O(11) structure, modeled as two different polymorphs of Cu3V7W1O22

5-CuW-alpha (alpha polymorph, Cu atoms are oxygen-bridged only to W atoms)
6-CuW-beta (beta polymorph, Cu atoms are oxygen-bridged only to V atoms)


Each folder has subdirectories labeled 'DOS' and 'band', corresponding to densities-of-states and band structure calculation files. Total internal energies are contained within the outcar files.

Each of the above sub-directories contains the files: INCAR.txt, CONTCAR.txt, OUTCAR.txt, KPOINTS.txt, OSZICAR.txt.