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

<strong>Primary Research Data for "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials"</strong>

<em>Tom Barnowsky, Madeleine Christie, Anastasiia Nihei, and Rico Friedrich</em><br>
<em>TU Dresden &amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany</em>

This dataset contains the primary data supporting the publication "Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials".

<strong>Data Structure</strong>

The dataset is organized according to the following directory template:

<pre><code>.
├── binaries
│   ├── 001_facet_Al2O3_ICSD_89664_PBE_relax_ions_cell_shape
│   │   └── passivation_H2O_full
│ │ ├── aflow.in
│ │ ├── ...
│   │   └── MD_300K_PROB_0.01
│ │ ├── INCAR.xz
│ │    └── ...
│   └── ...
└── ternaries
   └── ...</code></pre>

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.

<strong>Solvation Calculations</strong>

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.