January 23, 2026 Dataset Open Access

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

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{
  "keywords": [
    "2D materials", 
    "passivation", 
    "non-van der Waals compounds", 
    "high-throughput computing", 
    "flat bands", 
    "kagome lattice"
  ], 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "name": "Data Publication: Kagome Flat Bands from Self-Assembled Water on Non\u2013van der Waals 2D Materials", 
  "creator": [
    {
      "@id": "https://orcid.org/0000-0003-1626-4644", 
      "@type": "Person", 
      "name": "Barnowsky, Tom", 
      "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
    }, 
    {
      "@id": "https://orcid.org/0009-0007-8818-9678", 
      "@type": "Person", 
      "name": "Christie, Madeleine", 
      "affiliation": "Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
    }, 
    {
      "@id": "https://orcid.org/0009-0006-0851-709X", 
      "@type": "Person", 
      "name": "Nihei, Anastasiia", 
      "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
    }, 
    {
      "@id": "https://orcid.org/0000-0002-4066-3840", 
      "@type": "Person", 
      "name": "Friedrich, Rico", 
      "affiliation": "Theoretical Chemistry, Technische Universit\u00e4t Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany"
    }
  ], 
  "identifier": "https://doi.org/10.14278/rodare.4442", 
  "datePublished": "2026-01-23", 
  "@id": "https://doi.org/10.14278/rodare.4442", 
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      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/30108467-8f81-4a03-9cb7-84fe01371560/Data_non_vdW_2D_H2O_passivation_RODARE.zip"
    }
  ], 
  "url": "https://rodare.hzdr.de/record/4442", 
  "citation": [
    {
      "@type": "CreativeWork", 
      "@id": "https://doi.org/10.1021/acs.nanolett.1c03841"
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    {
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      "@id": "https://doi.org/10.1002/aelm.202201112"
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    {
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      "@id": "https://doi.org/10.14278/rodare.1421"
    }, 
    {
      "@type": "CreativeWork", 
      "@id": "https://doi.org/10.14278/rodare.1852"
    }, 
    {
      "@type": "CreativeWork", 
      "@id": "https://doi.org/10.1007/s44210-025-00058-2"
    }, 
    {
      "@type": "CreativeWork", 
      "@id": "https://doi.org/10.1103/PhysRevB.47.558"
    }, 
    {
      "@type": "CreativeWork", 
      "@id": "https://doi.org/10.1103/PhysRevB.49.16223"
    }, 
    {
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      "@id": "https://doi.org/10.1088/0953-8984/6/40/015"
    }, 
    {
      "@type": "CreativeWork", 
      "@id": "https://doi.org/10.1103/PhysRevB.54.11169"
    }, 
    {
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      "@id": "https://doi.org/10.1016/0927-0256(96)00008-0"
    }, 
    {
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      "@id": "https://doi.org/10.1063/5.0176308"
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  "@type": "Dataset", 
  "inLanguage": {
    "name": "English", 
    "@type": "Language", 
    "alternateName": "eng"
  }, 
  "description": "<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>", 
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  "version": "1", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-42857"
  ]
}