December 12, 2025 Dataset Open Access

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

Barnowsky, Tom; Friedrich, Rico

Primary Research Data for "Exfoliation and Cleavage of Crystals from a Universal Potential"

Tom Barnowsky & Rico Friedrich
TU Dresden & Helmholtz-Zentrum Dresden-Rossendorf, Germany

This dataset contains the primary data supporting the publication "Exfoliation and Cleavage of Crystals from a Universal Potential". 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 aflowlib.duke.edu through the AFLOW REST API using this identifier [1].

Within each bulk directory, subdirectories are provided for every predicted slab. Their names follow the pattern:

ID="${MILLER_INDEX}_facet_${BULK_CHEMICAL_FORMULA}_ICSD_${BULK_ICSD_NUMBER}_slab_${SLAB_CHEMICAL_FORMULA}_uff_${UFF_ENERGY}"

• Chemical formulas are alphabetically ordered.
• UFF energies [2] are written with two significant figures.

This provides a unique identifier for every bulk/slab configuration.

Contents of Each Slab Directory

Each `${ID}` directory contains:

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

For systems where band structures or molecular dynamics (MD) were computed, the respective results are stored as:

• `${ID}/BANDS_DOS`
• `${ID}/MD_300K`

Directory Structure Example

Below is an example for the predicted (001) slab of BaCO₃:

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
    │   │       └── ...
    │   └── ...
    └── ...

This structure is split at the third level into 14 separate tar archives (one for each Bravais lattice) for download.

Structure File

Each `POSCAR.vasp.xz` file contains the predicted slab structure in VASP's POSCAR format. The file header encodes essential metadata about the algorithm and parameters used to generate the slab.

HKLSEARCH Slabs

For slabs created using the HKLSEARCH algorithm, the header has the form:

HEADER="Slab( ${H} ${K} ${L} ), start=${START}, thickness=${THICKNESS}, energy=${SURFACE_ENERGY}, ratio=${IN_OUT_RATIO}"

where

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

BONDDEL Slabs

For slabs created using the BONDDEL algorithm, the header is:

HEADER="Slab(bonddel,  ${H} ${K} ${L}), ratio=${RATIO}"

where

•  `RATIO`: 2D/3D cut bond energy ratio.

Additional Files

This dataset also includes the potential data file used with the FINDSLAB code [9], supplied as `POTDATA_morse_yukawa_2025.xz`.

License

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.