January 23, 2026 Dataset Open Access

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

Citation Style Language JSON Export

{
  "language": "eng", 
  "abstract": "<p><strong>Primary Research Data for &quot;Kagome Flat Bands from Self-Assembled Water on Non&ndash;van der Waals 2D Materials&quot;</strong></p>\n\n<p><em>Tom Barnowsky, Madeleine Christie, Anastasiia Nihei, and Rico Friedrich</em><br>\n<em>TU Dresden &amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany</em></p>\n\n<p>This dataset contains the primary data supporting the publication &quot;Kagome Flat Bands from Self-Assembled Water on Non&ndash;van der Waals 2D Materials&quot;.</p>\n\n<p><strong>Data Structure</strong></p>\n\n<p>The dataset is organized according to the following directory template:</p>\n\n<pre><code>.\n\u251c\u2500\u2500 binaries\n\u2502\u00a0\u00a0 \u251c\u2500\u2500 001_facet_Al2O3_ICSD_89664_PBE_relax_ions_cell_shape\n\u2502\u00a0\u00a0 \u2502\u00a0\u00a0 \u2514\u2500\u2500 passivation_H2O_full\n\u2502   \u2502       \u251c\u2500\u2500 aflow.in\n\u2502   \u2502       \u251c\u2500\u2500 ...\n\u2502\u00a0\u00a0 \u2502\u00a0\u00a0     \u2514\u2500\u2500 MD_300K_PROB_0.01\n\u2502   \u2502           \u251c\u2500\u2500 INCAR.xz\n\u2502   \u2502        \u00a0\u00a0 \u2514\u2500\u2500 ...\n\u2502\u00a0\u00a0 \u2514\u2500\u2500 ...\n\u2514\u2500\u2500 ternaries\n \u00a0\u00a0 \u2514\u2500\u2500 ...</code></pre>\n\n<p>The data hierarchy consists of the following levels:</p>\n\n<ol>\n\t<li>System type: `binaries` (two chemical species) versus `ternaries` (three chemical species).</li>\n\t<li>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].</li>\n\t<li>H<sub>2</sub>O passivated slabs: The directories `passivation_H2O_full` contains AFLOW/VASP [5&ndash;10] input and output files for structural relaxation and electronic band structure calculations.</li>\n\t<li>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.</li>\n</ol>\n\n<p>Additional electronic analysis: For KSbO<sub>3</sub>, an additional subdirectory `electronic_details` inside `passivation_H2O_full` contains charge density differences, local electrostatic potentials, and partial charge densities.</p>\n\n<p><strong>Solvation Calculations</strong></p>\n\n<p>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 H<sub>2</sub>O-passivated sheets.</p>", 
  "issued": {
    "date-parts": [
      [
        2026, 
        1, 
        23
      ]
    ]
  }, 
  "publisher": "Rodare", 
  "DOI": "10.14278/rodare.4442", 
  "author": [
    {
      "family": "Barnowsky, Tom"
    }, 
    {
      "family": "Christie, Madeleine"
    }, 
    {
      "family": "Nihei, Anastasiia"
    }, 
    {
      "family": "Friedrich, Rico"
    }
  ], 
  "title": "Data Publication: Kagome Flat Bands from Self-Assembled Water on Non\u2013van der Waals 2D Materials", 
  "version": "1", 
  "type": "dataset", 
  "id": "4442"
}