Dataset Open Access

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

Barnowsky, Tom; Friedrich, Rico

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    <subfield code="a">&lt;p&gt;&lt;strong&gt;Primary Research Data for &amp;quot;Exfoliation and Cleavage of Crystals from a Universal Potential&amp;quot;&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;&lt;em&gt;Tom Barnowsky &amp;amp; Rico Friedrich&lt;br&gt;
TU Dresden &amp;amp; Helmholtz-Zentrum Dresden-Rossendorf, Germany&lt;/em&gt;&lt;/p&gt;

&lt;p&gt;This dataset contains the primary data supporting the publication &amp;quot;Exfoliation and Cleavage of Crystals from a Universal Potential&amp;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 &lt;a href="http://aflowlib.duke.edu"&gt;aflowlib.duke.edu&lt;/a&gt;&amp;nbsp;through the AFLOW REST API using this identifier [1].&lt;/p&gt;

&lt;p&gt;Within each bulk directory, subdirectories are provided for every predicted slab. Their names follow the pattern:&lt;/p&gt;

&lt;pre&gt;&lt;code class="language-bash"&gt;ID="${MILLER_INDEX}_facet_${BULK_CHEMICAL_FORMULA}_ICSD_${BULK_ICSD_NUMBER}_slab_${SLAB_CHEMICAL_FORMULA}_uff_${UFF_ENERGY}"&lt;/code&gt;&lt;/pre&gt;

&lt;ul&gt;
	&lt;li&gt;Chemical formulas are alphabetically ordered.&lt;/li&gt;
	&lt;li&gt;UFF energies [2] are written with two significant figures.&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;This provides a unique identifier for every bulk/slab configuration.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Contents of Each Slab Directory&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Each `${ID}` directory contains:&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;`POSCAR.vasp.xz`: structure file of the unrelaxed predicted 2D slab.&lt;/li&gt;
	&lt;li&gt;If an exfoliation-energy calculation was performed, the full AFLOW/VASP calculation data is included [3-8].&lt;/li&gt;
	&lt;li&gt;A static &amp;quot;as-sliced&amp;quot; DFT calculation is located in a separate `${ID}_static` directory.&lt;/li&gt;
	&lt;li&gt;If a DFT calculation did not finish cleanly the calculation data is omitted.&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;For systems where band structures or molecular dynamics (MD) were computed, the respective results are stored as:&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;`${ID}/BANDS_DOS`&lt;/li&gt;
	&lt;li&gt;`${ID}/MD_300K`&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;&lt;strong&gt;Directory Structure Example&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Below is an example for the predicted (001) slab of BaCO&lt;sub&gt;3&lt;/sub&gt;:&lt;/p&gt;

&lt;pre&gt;&lt;code&gt;AFLOWDATA
└── ICSD_WEB
    ├── HEX
    │   ├── Ba1C1O3_ICSD_91897
    │   │   ├── 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75
    │   │   │   ├── aflow.in
    │   │   │   ├── BANDS_DOS
    │   │   │   │   ├── aflow.in
    │   │   │   │   └── ...
    │   │   │   ├── MD_300K
    │   │   │   │   ├── INCAR.xz
    │   │   │   │   └── ...
    │   │   │   └── ...
    │   │   └── 001_facet_Ba1C1O3_ICSD_91897_slab_Ba1C1O3_uff_0.75_static
    │   │       ├── aflow.in
    │   │       └── ...
    │   └── ...
    └── ...&lt;/code&gt;&lt;/pre&gt;

&lt;p&gt;This structure is split at the third level into 14 separate tar archives (one for each Bravais lattice) for download.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;Structure File&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;Each `POSCAR.vasp.xz` file contains the predicted slab structure in VASP&amp;#39;s POSCAR format. The file header encodes essential metadata about the algorithm and parameters used to generate the slab.&lt;/p&gt;

&lt;p&gt;&lt;em&gt;HKLSEARCH Slabs&lt;/em&gt;&lt;/p&gt;

&lt;p&gt;For slabs created using the HKLSEARCH algorithm, the header has the form:&lt;/p&gt;

&lt;pre&gt;&lt;code class="language-bash"&gt;HEADER="Slab( ${H} ${K} ${L} ), start=${START}, thickness=${THICKNESS}, energy=${SURFACE_ENERGY}, ratio=${IN_OUT_RATIO}"&lt;/code&gt;&lt;/pre&gt;

&lt;p&gt;where&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;`START`: Starting point of the cut-out layer along the (hkl) normal in units of Angstrom.&lt;/li&gt;
	&lt;li&gt;`THICKNESS`: Thickness of the extracted slab along the (hkl) normal in units of Angstrom.&lt;/li&gt;
	&lt;li&gt;`SURFACE_ENERGY`: The XCP model surface energy (divided by 2).&lt;/li&gt;
	&lt;li&gt;`IN_OUT_RATIO`: The in-plane/out-of-plane ratio.&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;&lt;em&gt;BONDDEL Slabs&lt;/em&gt;&lt;/p&gt;

&lt;p&gt;For slabs created using the BONDDEL algorithm, the header is:&lt;/p&gt;

&lt;pre&gt;&lt;code class="language-bash"&gt;HEADER="Slab(bonddel,  ${H} ${K} ${L}), ratio=${RATIO}"&lt;/code&gt;&lt;/pre&gt;

&lt;p&gt;where&lt;/p&gt;

&lt;ul&gt;
	&lt;li&gt;&amp;nbsp;`RATIO`: 2D/3D cut bond energy ratio.&lt;/li&gt;
&lt;/ul&gt;

&lt;p&gt;&lt;strong&gt;Additional Files&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;This dataset also includes the potential data file used with the FINDSLAB code [9], supplied as&amp;nbsp;`POTDATA_morse_yukawa_2025.xz`.&lt;/p&gt;

&lt;p&gt;&lt;strong&gt;License&lt;/strong&gt;&lt;/p&gt;

&lt;p&gt;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.&lt;/p&gt;</subfield>
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Publication date:
December 12, 2025
DOI:
10.14278/rodare.4176

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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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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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