10.48788/DVUA/UTUHLTSukhenko Ihor0009-0008-7894-4139G.V. Kurdyumov Institute for Metal PhysicsDataverseUA2025PhysicsSukhenko IhorG.V. Kurdyumov Institute for Metal PhysicsKurdyumov Institute for Metal PhysicsNAS of Ukraine2025-12-172025-12-182511.04475273732538437185954469341536928966303671436242977299851236936371323690136690950823701237305990803720697183958843725096321993803693436179368689622037078369133677996249367629786631271638762416357667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667667666771065353395012145625018411198363316161284093285007292061295854300744304634309432249438252348227884222811220642217285221797217260282336288515286509290189376917368741400778464852104553155622545415737588537314735466136787784886848868488684886848868488684886848868488684886848868488684886848868488684886848868488684886848862667992657102757422881673620563010212738822849182770252669922604023035873567274462316233183832081315883247733181317793210631668320853179032366321873225031905320393193031855318773214831782320673200132161324613217732194326433188931991325443213933732285343375398737833783337537833783398737833987378333753987337533753783378337833783378337833783378337833375378339873783378339873783398737833375398737833987398739873375378355055055055055055055055054754754954954954854854854855055055055054854855055055055054854855055055055054854855055055055054654654854854854854854854854854654655055055055055055055055055155155155154954955155155155154954955155155155154954955155155155180722875435603560338235603560302633823382302633823382338233823560338235603560338233823026338230263026302633823026338233823026356033823382356035603382338233823382338235603382338233823560338230263382356030263382302633823026338233823026302633823382356033823560338235603382356033823382338233823382302630263560338235603382356033823382356035601037763537text/x-pythonapplication/pdfapplication/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5text/x-pythonapplication/octet-streamapplication/octet-streamtext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plaintext/plainapplication/pdfapplication/pdftext/x-pythonapplication/octet-streamapplication/octet-streamtext/plaintext/plaintext/plainapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/x-hdf5application/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamapplication/octet-streamtext/x-pythonapplication/octet-streamimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngimage/pngtext/x-pythonapplication/pdftext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtext/x-fixed-fieldtex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BY 4.0This 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.The data were generated using a combined density functional theory and dynamical mean-field theory (DFT+DMFT) approach. Density functional theory calculations were performed using a plane-wave pseudopotential method, followed by a Wannier90 construction of a Cu-centered low-energy subspace. A two-orbital model capturing the relevant Cu 3d states was employed for the correlated calculations. Local electronic correlations were treated within single-site DMFT using a rotationally invariant Hubbard–Kanamori interaction with parameters U and J as specified in the associated publication. The impurity problem was solved using a continuous-time quantum Monte Carlo (CT-HYB) solver. Calculations were carried out for multiple temperatures and a broad range of band fillings by adjusting the chemical potential self-consistently. Imaginary-frequency Green’s functions, self-energies, and local spin correlation functions were obtained directly from the DMFT simulations. Selected quantities, including spectral functions and correlated band structures, were derived via analytical continuation of the self-energy using maximum entropy methods. All post-processing and visualization were performed using custom Python scripts based on the TRIQS and solid_dmft libraries.National Research Foundation of Ukraine2023.03/0242 (0124U003949)