January 23, 2026 Dataset Open Access

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

Dublin Core Export

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  <dc:creator>Barnowsky, Tom</dc:creator>
  <dc:creator>Christie, Madeleine</dc:creator>
  <dc:creator>Nihei, Anastasiia</dc:creator>
  <dc:creator>Friedrich, Rico</dc:creator>
  <dc:date>2026-01-23</dc:date>
  <dc:description>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 &amp; 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.</dc:description>
  <dc:identifier>https://rodare.hzdr.de/record/4442</dc:identifier>
  <dc:identifier>10.14278/rodare.4442</dc:identifier>
  <dc:identifier>oai:rodare.hzdr.de:4442</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>doi:10.1021/acs.nanolett.1c03841</dc:relation>
  <dc:relation>doi:10.1002/aelm.202201112</dc:relation>
  <dc:relation>doi:10.14278/rodare.1421</dc:relation>
  <dc:relation>doi:10.14278/rodare.1852</dc:relation>
  <dc:relation>doi:10.1007/s44210-025-00058-2</dc:relation>
  <dc:relation>doi:10.1103/PhysRevB.47.558</dc:relation>
  <dc:relation>doi:10.1103/PhysRevB.49.16223</dc:relation>
  <dc:relation>doi:10.1088/0953-8984/6/40/015</dc:relation>
  <dc:relation>doi:10.1103/PhysRevB.54.11169</dc:relation>
  <dc:relation>doi:10.1016/0927-0256(96)00008-0</dc:relation>
  <dc:relation>doi:10.1063/5.0176308</dc:relation>
  <dc:relation>url:https://www.hzdr.de/publications/Publ-42857</dc:relation>
  <dc:relation>doi:10.14278/rodare.4441</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/crc1415</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/fwi</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/ibc</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/matter</dc:relation>
  <dc:relation>url:https://rodare.hzdr.de/communities/rodare</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>2D materials</dc:subject>
  <dc:subject>passivation</dc:subject>
  <dc:subject>non-van der Waals compounds</dc:subject>
  <dc:subject>high-throughput computing</dc:subject>
  <dc:subject>flat bands</dc:subject>
  <dc:subject>kagome lattice</dc:subject>
  <dc:title>Data Publication: Kagome Flat Bands from Self-Assembled Water on Non–van der Waals 2D Materials</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>