Primary Research Data for "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials"
Tom Barnowsky, Madeleine Christie, Anastasiia Nihei, and Rico Friedrich
TU Dresden & Helmholtz-Zentrum Dresden-Rossendorf, Germany
This dataset contains the primary data supporting the publication "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials".
Data Structure
The dataset is organized according to the following directory template:
.
├── binaries
│ ├── 001_facet_Al2O3_ICSD_89664_PBE_relax_ions_cell_shape
│ │ └── passivation_H2O_full
│ │ ├── aflow.in
│ │ ├── ...
│ │ └── MD_300K_PROB_0.01
│ │ ├── INCAR.xz
│ │ └── ...
│ └── ...
└── ternaries
└── ...
The data hierarchy consists of the following levels:
System type: `binaries` (two chemical species) versus `ternaries` (three chemical species).
Pristine slab data: Directories of the form `001_facet_*` contain pristine slab structures from Refs. [1,2]. These directories are left empty as this data can be acquired from the associated data publications [3,4].
H2O passivated slabs: The directories `passivation_H2O_full` contains AFLOW/VASP [5–10] input and output files for structural relaxation and electronic band structure calculations.
Molecular dynamics simulations: The directories `MD_300K_PROB_0.01` contains VASP input and output files for molecular dynamics simulations at 300 K used to assess structural stability.
Additional electronic analysis: For KSbO3, an additional subdirectory electronic_details inside passivation_H2O_full contains charge density differences, local electrostatic potentials, and partial charge densities.
Solvation Calculations
For the 11 systems identified as dynamically stable, a duplicate of the directory tree described above is provided with the suffix _water_solvation. These directories contain VASPsol++ [11] solvation-corrected calculations for both pristine slabs and H2O-passivated sheets.
{"references": ["R. Friedrich et al., Nano Lett. 22, 989 (2022).", "T. Barnowsky et al., Adv. Electron. Mater. 9, 2201112 (2023).", "R. Friedrich et al., Rodare (2022).", "T. Barnowsky et al., Rodare (2022).", "S. Divilov et al., High Entropy Alloys Mater. 3, 178 (2025).", "G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).", "P. E. Bl\u00f6chl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).", "G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).", "G. Kresse and J. Furthm\u00fcller, Phys. Rev. B 54, 11169 (1996).", "G. Kresse and J. Furthm\u00fcller, Comput. Mater. Sci. 6, 15 (1996).", "S. M. R. Islam et al., J. Chem. Phys. 159, 234117 (2023)."]}
; Christie, Madeleine