Dataset

Carbon_X

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Name :

Carbon_X

Extended ID :

Carbon_X__Martirossyan-Egg-Hoellmer-Karypis-Transtrum-Roitberg-Liu-Hennig-Tadmor-Martiniani__DS_m0z5hh54l9sq_0

ColabFit ID :

DS_m0z5hh54l9sq_0

Files :

colabfitspec.json

Description :

This dataset is a companion dataset to Carbon-24 Unique. Carbon X contains 480 carbon structures of duplicates which have the same cell shape and same number of atoms per unit cell (N=6), with different translations (X) of the fractional coordinates. Carbon_X has been cultivated from Carbon-24 (Pickard 2020, doi: 10.24435/materialscloud:2020.0026/v1). Material IDs from the original dataset are included in the metadata as 'original_id'.

Authors :

Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer, George Karypis, Mark Transtrum, Adrian Roitberg, Mingjie Liu, Richard G. Hennig, Ellad B. Tadmor, Stefano Martiniani

DOI :

None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Martirossyan, M. M., Egg, T., Hoellmer, P., Karypis, G., Transtrum, M., Roitberg, A., Liu, M., Hennig, R. G., Tadmor, E. B., and Martiniani, S. "Carbon X." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

480

Num. Atoms :

2,880

Downloads :

Calculated Property Types :

No ColabFit properties included

Elements :

C (100.0%)

Methods :

DFT-PBE

Software :

CASTEP

Publication Link :

https://doi.org/10.48550/arXiv.2509.12178