November 6, 2026 Dataset Open Access

Data Publication: Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials

Barnowsky, Tom; Christie, Madeleine; Nihei, Anastasiia; Friedrich, Rico

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:

1. System type: `binaries` (two chemical species) versus `ternaries` (three chemical species).
2. 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].
3. 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.
4. 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, partial charge densities, and band structures as a function on the intermolecular distance of the water molecules.

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.