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Thermodynamic properties of FeS polymorphs (NERC grant NE/J010626/1, NE/J010626/2)

FeS polymorphs are of significant relevance to condensed matter physics and planetary science. In particular, they are thought to form the cores of Earth and Mars, which is suggested by their...

Density Functional Theory Calculations of Rare Earth Systems (NERC Grant NE/M01147X/1)

This data set contains example input and output files from density functional theory calculations of rare earth systems, using the Vienna Ab initio Simulation Package (VASP), The data set it split...