Primary Research Data for "Exfoliation and Cleavage of Non-van der Waals Materials 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 Non-van der Waals Materials from a Universal Potential" [1]. 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 [2].

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}xcp${XCP_ENERGY}"

Chemical formulas are alphabetically ordered.
eXfoliation and Cleavage Potential (XCP) total energies (per atom) are written with two significant figures [1].

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].
mace-mh-1 MLIP [9] phonon q-space grid calculations performed using ASE [10] as well as phonon dispersions for ternary non-vdW 2D systems reported in Ref. [11]
A static "as-sliced" DFT calculation is located in a separate `${ID}_static` directory.
If a DFT or MLIP calculation did not finish cleanly the calculation data is omitted.

For systems where band structures were computed, the respective results are stored as: ${ID}/BANDS_DOS

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 │ │ │ │ └── ... │ │ │ └── ... │ │ └── 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 produced using the FINDSLAB software [12]. 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.

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.

{"references": ["[1] T. Barnowsky, C. Timm, and R. Friedrich, arXiv:2512.16721 (2025).", "[2] R. H. Taylor et al., Comp. Mat. Sci. 93, 178 (2014).", "[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] I. Batatia et al., arXiv:2510.25380 (2025).", "[10] A. H. Larsen et al., J. Phys.: Condens. Matter 29, 273002 (2017).", "[11] T. Barnowsky, A. V. Krasheninnikov, and R. Friedrich, Adv. Electron. Mater. 9, 2201112 (2023).", "[12] T. Barnowsky and R. Friedrich, Rodare, 10.14278/rodare.4180 (2025)."]}