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Data Publication: Exfoliation and Cleavage of Crystals from a Universal Potential

Barnowsky, Tom; Friedrich, Rico

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    "references": [
      "[1] R. H. Taylor et al., Comp. Mat. Sci. 93, 178 (2014).", 
      "[2] A. K. Rappe et al., J. Am. Chem. Soc. 114, 10024 (1992).", 
      "[3] S. Divilov et al., High Entropy Alloys Mater. 3, 178 (2025).", 
      "[4] G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).", 
      "[5] P. E. Bl\u00f6chl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994).", 
      "[6] G. Kresse and J. Hafner, J. Phys.: Condens. Matter 6, 8245 (1994).", 
      "[7] G. Kresse and J. Furthm\u00fcller, Phys. Rev. B 54, 11169 (1996).", 
      "[8] G. Kresse and J. Furthm\u00fcller, Comput. Mater. Sci. 6, 15 (1996).", 
      "[9] T. Barnowsky and R. Friedrich, Rodare, 10.14278/rodare.4180 (2025)."
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        "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", 
        "orcid": "0000-0003-1626-4644"
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        "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", 
        "orcid": "0000-0002-4066-3840"
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    "title": "Data Publication: Exfoliation and Cleavage of Crystals from a Universal Potential", 
    "language": "eng", 
    "description": "<p><strong>Primary Research Data for &quot;Exfoliation and Cleavage of Crystals from a Universal Potential&quot;</strong></p>\n\n<p><em>Tom Barnowsky &amp; Rico Friedrich<br>\nTU Dresden &amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany</em></p>\n\n<p>This dataset contains the primary data supporting the publication &quot;Exfoliation and Cleavage of Crystals from a Universal Potential&quot;. Each directory corresponds to a bulk entry from the AFLOW database for which a slab prediction was generated. The directory name follows the AFLOWLIB uniform resource locator (with the prefix `aflowlib.duke.edu:` omitted). Bulk data can be retrieved from <a href=\"http://aflowlib.duke.edu\">aflowlib.duke.edu</a>&nbsp;through the AFLOW REST API using this identifier [1].</p>\n\n<p>Within each bulk directory, subdirectories are provided for every predicted slab. Their names follow the pattern:</p>\n\n<pre><code class=\"language-bash\">ID=\"${MILLER_INDEX}_facet_${BULK_CHEMICAL_FORMULA}_ICSD_${BULK_ICSD_NUMBER}_slab_${SLAB_CHEMICAL_FORMULA}_uff_${UFF_ENERGY}\"</code></pre>\n\n<ul>\n\t<li>Chemical formulas are alphabetically ordered.</li>\n\t<li>UFF energies [2] are written with two significant figures.</li>\n</ul>\n\n<p>This provides a unique identifier for every bulk/slab configuration.</p>\n\n<p><strong>Contents of Each Slab Directory</strong></p>\n\n<p>Each `${ID}` directory contains:</p>\n\n<ul>\n\t<li>`POSCAR.vasp.xz`: structure file of the unrelaxed predicted 2D slab.</li>\n\t<li>If an exfoliation-energy calculation was performed, the full AFLOW/VASP calculation data is included [3-8].</li>\n\t<li>A static &quot;as-sliced&quot; DFT calculation is located in a separate `${ID}_static` directory.</li>\n\t<li>If a DFT calculation did not finish cleanly the calculation data is omitted.</li>\n</ul>\n\n<p>For systems where band structures or molecular dynamics (MD) were computed, the respective results are stored as:</p>\n\n<ul>\n\t<li>`${ID}/BANDS_DOS`</li>\n\t<li>`${ID}/MD_300K`</li>\n</ul>\n\n<p><strong>Directory Structure Example</strong></p>\n\n<p>Below is an example for the predicted (001) slab of BaCO<sub>3</sub>:</p>\n\n<pre><code>AFLOWDATA\n\u2514\u2500\u2500 ICSD_WEB\n    \u251c\u2500\u2500 HEX\n    \u2502   \u251c\u2500\u2500 Ba1C1O3_ICSD_91897\n    \u2502   \u2502   \u251c\u2500\u2500 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75\n    \u2502   \u2502   \u2502   \u251c\u2500\u2500 aflow.in\n    \u2502   \u2502   \u2502   \u251c\u2500\u2500 BANDS_DOS\n    \u2502   \u2502   \u2502   \u2502   \u251c\u2500\u2500 aflow.in\n    \u2502   \u2502   \u2502   \u2502   \u2514\u2500\u2500 ...\n    \u2502   \u2502   \u2502   \u251c\u2500\u2500 MD_300K\n    \u2502   \u2502   \u2502   \u2502   \u251c\u2500\u2500 INCAR.xz\n    \u2502   \u2502   \u2502   \u2502   \u2514\u2500\u2500 ...\n    \u2502   \u2502   \u2502   \u2514\u2500\u2500 ...\n    \u2502   \u2502   \u2514\u2500\u2500 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75_static\n    \u2502   \u2502       \u251c\u2500\u2500 aflow.in\n    \u2502   \u2502       \u2514\u2500\u2500 ...\n    \u2502   \u2514\u2500\u2500 ...\n    \u2514\u2500\u2500 ...</code></pre>\n\n<p>This structure is split at the third level into 14 separate tar archives (one for each Bravais lattice) for download.</p>\n\n<p><strong>Structure File</strong></p>\n\n<p>Each `POSCAR.vasp.xz` file contains the predicted slab structure in VASP&#39;s POSCAR format. The file header encodes essential metadata about the algorithm and parameters used to generate the slab.</p>\n\n<p><em>HKLSEARCH Slabs</em></p>\n\n<p>For slabs created using the HKLSEARCH algorithm, the header has the form:</p>\n\n<pre><code class=\"language-bash\">HEADER=\"Slab( ${H} ${K} ${L} ), start=${START}, thickness=${THICKNESS}, energy=${SURFACE_ENERGY}, ratio=${IN_OUT_RATIO}\"</code></pre>\n\n<p>where</p>\n\n<ul>\n\t<li>`START`: Starting point of the cut-out layer along the (hkl) normal in units of Angstrom.</li>\n\t<li>`THICKNESS`: Thickness of the extracted slab along the (hkl) normal in units of Angstrom.</li>\n\t<li>`SURFACE_ENERGY`: The XCP model surface energy (divided by 2).</li>\n\t<li>`IN_OUT_RATIO`: The in-plane/out-of-plane ratio.</li>\n</ul>\n\n<p><em>BONDDEL Slabs</em></p>\n\n<p>For slabs created using the BONDDEL algorithm, the header is:</p>\n\n<pre><code class=\"language-bash\">HEADER=\"Slab(bonddel,  ${H} ${K} ${L}), ratio=${RATIO}\"</code></pre>\n\n<p>where</p>\n\n<ul>\n\t<li>&nbsp;`RATIO`: 2D/3D cut bond energy ratio.</li>\n</ul>\n\n<p><strong>Additional Files</strong></p>\n\n<p>This dataset also includes the potential data file used with the FINDSLAB code [9], supplied as&nbsp;`POTDATA_morse_yukawa_2025.xz`.</p>\n\n<p><strong>License</strong></p>\n\n<p>This dataset is published under the Creative Commons Attribution 4.0 (CC BY) license. We kindly ask works based on this data to cite this dataset entry and/or the associated publication.</p>", 
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Publication date:
December 12, 2025
DOI:
10.14278/rodare.4176

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Keyword(s):
2D materials non-van der Waals compounds data-driven research computational materials science high-throughput computing
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Cites:
10.1007/s44210-025-00058-2, 10.1103/PhysRevB.47.558, 10.1103/PhysRevB.49.16223, 10.1088/0953-8984/6/40/015, 10.1103/PhysRevB.54.11169, 10.1016/0927-0256(96)00008-0, 10.1016/j.commatsci.2014.05.014, 10.14278/rodare.4180, 10.1021/ja00051a040
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