10.34622/datarepositorium/GATMQJMarques, LuisLuisMarques0000-0001-7477-6934Universidade do MinhoLenzi, VenieroVenieroLenzi0000-0002-3633-1966Universidade do MinhoSilva, AlexandreAlexandreSilva0000-0001-7155-6207Universidade do MinhoRepositório de Dados da Universidade do Minho2026PhysicsDensity functional theoryFerroelectricDopingDefectsMarques, LuisLuisMarquesUniversidade do Minho2026-02-132026-05-1110.1038/s41524-026-02050-944921146211579114621157911462115791157911462115791146211462115791146211579115791146211579114621146211579115791146211579114621146211579114621157911462114621157911579115791157911462114621146211579115791146211462114621157911579115791157911462114621157911462114621157911462114621157911579114621146211579115791146211579115791146211579115791146211462114621157911579114621157911579114621146211462115791157911462115791157911462114621157911579114621146211462115791146211579115791157911462114621157911462115791146211579114621157911462115791146211462115791157911462114621157911579114621157911462114621157911462115791146211462115791157910456378631563156315631563151275063156378104563156315631563156315127506315text/plaintext/plain; 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charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCIItext/plain; charset=US-ASCII1.0<a rel="license" href="http://creativecommons.org/licenses/by/4.0/"><img alt="Creative Commons Licence" style="border-width:0" src="https://i.creativecommons.org/l/by/4.0/88x31.png" /></a><br />This work is licensed under a <a rel="license" href="http://creativecommons.org/licenses/by/4.0/">Creative Commons Attribution 4.0 International License</a>.The present Dataset makes available the set of optimized structures used to calculate the energetics, polarization and piezoelectric properties, and switching energy barriers for 6.25 cat.% La-doped ZrO2, using density functional theory calculations performed using VASP 6.5 (Vienna Ab-initio Simulation Package). The presented data files consist in POSCAR vasp input files in TXT format.Vienna Ab-initio Simulation Package, 6.5Portuguese Foundation for Science and Technologyhttps://doi.org/10.54499/UID/04650/2025Portuguese Foundation for Science and Technologyhttps://doi.org/10.54499/2024.12826.MITPortuguese Foundation for Science and Technologyhttps://doi.org/10.54499/2024.15998.PEXPortuguese Foundation for Science and Technologyhttps://doi.org/10.54499/2022.13796.BDPortuguese Foundation for Science and Technologyhttps://doi.org/10.54499/2023.09428.CEECIND/CP2841/CT0001