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

2026-07-19T14:10:55Z https://rodare.hzdr.de/oai2d

oai:rodare.hzdr.de:4176 2026-06-23T07:52:59Z openaire_data user-rodare user-matter user-ibc user-fwi user-crc1415

true 3.1 HZDR.RODARE 10.14278/rodare.4176 Barnowsky, Tom 0000-0003-1626-4644 Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany Friedrich, Rico 0000-0002-4066-3840 Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany & Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany Data Publication: Exfoliation and Cleavage of Crystals from a Universal Potential Rodare 2025 2D materials non-van der Waals compounds data-driven research computational materials science high-throughput computing 2025-12-12 en https://rodare.hzdr.de/record/4176 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 https://www.hzdr.de/publications/Publ-42448 10.1021/ja00051a040 10.14278/rodare.4175 https://rodare.hzdr.de/communities/crc1415 https://rodare.hzdr.de/communities/fwi https://rodare.hzdr.de/communities/ibc https://rodare.hzdr.de/communities/matter https://rodare.hzdr.de/communities/rodare 1 Restricted Access 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 <a href="http://aflowlib.duke.edu">aflowlib.duke.edu</a> 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: <pre><code class="language-bash">ID="${MILLER_INDEX}_facet_${BULK_CHEMICAL_FORMULA}_ICSD_${BULK_ICSD_NUMBER}_slab_${SLAB_CHEMICAL_FORMULA}_uff_${UFF_ENERGY}"</code></pre> <ul> <li>Chemical formulas are alphabetically ordered.</li> <li>UFF energies [2] are written with two significant figures.</li> </ul> This provides a unique identifier for every bulk/slab configuration. Contents of Each Slab Directory Each `${ID}` directory contains: <ul> <li>`POSCAR.vasp.xz`: structure file of the unrelaxed predicted 2D slab.</li> <li>If an exfoliation-energy calculation was performed, the full AFLOW/VASP calculation data is included [3-8].</li> <li>A static "as-sliced" DFT calculation is located in a separate `${ID}_static` directory.</li> <li>If a DFT calculation did not finish cleanly the calculation data is omitted.</li> </ul> For systems where band structures or molecular dynamics (MD) were computed, the respective results are stored as: <ul> <li>`${ID}/BANDS_DOS`</li> <li>`${ID}/MD_300K`</li> </ul> Directory Structure Example Below is an example for the predicted (001) slab of BaCO3: <pre><code>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 │ │ └── ... │ └── ... └── ...</code></pre> 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: <pre><code class="language-bash">HEADER="Slab( ${H} ${K} ${L} ), start=${START}, thickness=${THICKNESS}, energy=${SURFACE_ENERGY}, ratio=${IN_OUT_RATIO}"</code></pre> where <ul> <li>`START`: Starting point of the cut-out layer along the (hkl) normal in units of Angstrom.</li> <li>`THICKNESS`: Thickness of the extracted slab along the (hkl) normal in units of Angstrom.</li> <li>`SURFACE_ENERGY`: The XCP model surface energy (divided by 2).</li> <li>`IN_OUT_RATIO`: The in-plane/out-of-plane ratio.</li> </ul> BONDDEL Slabs For slabs created using the BONDDEL algorithm, the header is: <pre><code class="language-bash">HEADER="Slab(bonddel, ${H} ${K} ${L}), ratio=${RATIO}"</code></pre> where <ul> <li> `RATIO`: 2D/3D cut bond energy ratio.</li> </ul> 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. {"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)."]}