{"@context":"http://schema.org","@type":"Dataset","@id":"https://doi.org/10.48788/DVUA/UTUHLT","identifier":"https://doi.org/10.48788/DVUA/UTUHLT","name":"Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study","creator":[{"@type":"Person","affiliation":{"@type":"Organization","name":"G.V. Kurdyumov Institute for Metal Physics"},"sameAs":"https://orcid.org/0009-0008-7894-4139","@id":"https://orcid.org/0009-0008-7894-4139","identifier":"https://orcid.org/0009-0008-7894-4139","name":"Sukhenko Ihor"}],"author":[{"@type":"Person","affiliation":{"@type":"Organization","name":"G.V. Kurdyumov Institute for Metal Physics"},"sameAs":"https://orcid.org/0009-0008-7894-4139","@id":"https://orcid.org/0009-0008-7894-4139","identifier":"https://orcid.org/0009-0008-7894-4139","name":"Sukhenko Ihor"}],"datePublished":"2025-12-18","dateModified":"2025-12-18","version":"1","description":"This dataset contains the input files, output data, and post-processing scripts associated with the DFT+DMFT study of the copper-substituted lead–vanadium bromine apatite Pb9Cu(VO4)6Br2 (arXiv:2511.04475). It supports the analysis of correlated electronic structure, spectral properties, and local spin dynamics over a range of temperatures and band fillings. The dft_input directory includes Quantum ESPRESSO and Wannier90 input files used to construct the non-interacting electronic structure and low-energy Wannier Hamiltonians. The dmft-config-files folder contains DFT+DMFT configuration files for calculations performed with the TRIQS/solid_dmft framework. Raw outputs of the DMFT calculations are stored in dmft-output-files. Processed results, such as observables and the analytically continued spectral funciton, are collected in dmft-results. The plots directory provides the scripts used to generate the figures in the manuscript.","keywords":["Physics"],"citation":[{"@type":"CreativeWork","name":"Sukhenko, I., & Karbivskyy, V. (2025). 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