https://opendata.uni-kiel.de/receive/fdr_mods_00000358 https://opendata.uni-kiel.de/servlets/MCRZipServlet/fdr_derivate_00000350 https://opendata.uni-kiel.de/rsc/thumbnail/fdr_mods_00000358.png 2026-05-24 mixed material database DFT data for „Uniaxial structural flexibility of an anisotropic Br adlayer structure on Au(100) electrodes revealed by video-rate STM“ The archive contains density functional theory (DFT) data for the publication „Chalong Yang, Falk Wendorff, Sönke Buttenschön, Eckhard Pehlke, and Olaf M. Magnussen, Uniaxial structural flexibility of an anisotropic Br adlayer structure on Au(100) electrodes revealed by video-rate STM, Comms. Mat. (2026)“ (DOI: https://doi.org/10.1038/s43246-026-01195-w). 10.57892/100-358 en 530 his Host institution aut Author Wendorff, Falk 0009-0009-8204-9900 Wendorff Falk Pehlke, Eckhard aut Author Pehlke Eckhard Deutsche Forschungsgemeinschaft (DFG) - Projektnummer 504552981 README file and compressed tar-archive containing DFT data for publication [1] . Data have been created using programs from the software package ”Quantum ESPRESSO“ [2,3]. Pseudopotentials from the GBRV library [4] have been used. Data is based on previous work and DFT data by S. Buttenschön [5]. Please cite the relevant publications when using the data. [1] C. Yang et al., original publication, Commun. Mater. (2026) https://doi.org/10.1038/s43246-026-01195-w . [2] P. Giannozzi et al., J. Phys. Condens. Matter 21 395502 (2009). [3] P. Giannozzi et al., J. Phys. Condens. Matter 29 465901 (2017). [4] K.F. Garrity et al., Comput. Mater. Sci. 81 446 (2014). [5] S. Buttenschön, Doctoral thesis, Kiel, (2025), https://macau.uni-kiel.de/receive/macau_mods_00007236. fdr_mods_00000358 https://opendata.uni-kiel.de/receive/fdr_mods_00000358