Data for: Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT studyhttps://doi.org/10.48788/DVUA/UTUHLTSukhenko IhorDataverseUA2025-12-182025-12-18T13:48:24ZThis 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.PhysicsSukhenko, I., & Karbivskyy, V. (2025). Correlated electronic structure and local spin in lead-copper-vanadium-bromine apatite: a DMFT study (Version 2). arXiv., arXiv, 2511.04475, https://arxiv.org/abs/2511.044752025-12-18Sukhenko, Ihor2025-12-17CC BY 4.0