January 23, 2026 Dataset Open Access

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

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    "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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    "creators": [
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        "orcid": "0000-0003-1626-4644", 
        "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", 
        "name": "Barnowsky, Tom"
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        "orcid": "0009-0007-8818-9678", 
        "affiliation": "Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany", 
        "name": "Christie, Madeleine"
      }, 
      {
        "orcid": "0009-0006-0851-709X", 
        "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", 
        "name": "Nihei, Anastasiia"
      }, 
      {
        "orcid": "0000-0002-4066-3840", 
        "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", 
        "name": "Friedrich, Rico"
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    ], 
    "references": [
      "R. Friedrich et al., Nano Lett. 22, 989 (2022).", 
      "T. Barnowsky et al., Adv. Electron. Mater. 9, 2201112 (2023).", 
      "R. Friedrich et al., Rodare (2022).", 
      "T. Barnowsky et al., Rodare (2022).", 
      "S. Divilov et al., High Entropy Alloys Mater. 3, 178 (2025).", 
      "G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).", 
      "P. E. Bl\u00f6chl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).", 
      "G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).", 
      "G. Kresse and J. Furthm\u00fcller, Phys. Rev. B 54, 11169 (1996).", 
      "G. Kresse and J. Furthm\u00fcller, Comput. Mater. Sci. 6, 15 (1996).", 
      "S. M. R. Islam et al., J. Chem. Phys. 159, 234117 (2023)."
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    "title": "Data Publication: Kagome Flat Bands from Self-Assembled Water on Non\u2013van der Waals 2D Materials", 
    "pub_id": "42857", 
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      "passivation", 
      "non-van der Waals compounds", 
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      "flat bands", 
      "kagome lattice"
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