First-principles investigation of phase stability in layered NaxCrO2

Jonas L. Kaufman & Anton Van der Ven
The dataset contains VASP calculations for Na-vacancy orderings in layered host structures of NaxCrO2 enumerated using the CASM code (https://github.com/prisms-center/CASMcode), as well as calculations of magnetic orderings and CrO2 structures with Cr migrated to tetrahedral sites.
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