Dataset

JARVIS_C2DB

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Name :

JARVIS_C2DB

Extended ID :

JARVIS_C2DB__Haastrup-Strange-Pandey-Deilmann-Schmidt-Hinsche-Gjerding-Torelli-Larsen-Riis-Jensen-Gath-Jacobsen-Mortensen-Olsen-Thygesen__DS_8hgxhsfkcfa7_0

ColabFit ID :

DS_8hgxhsfkcfa7_0

Files :

colabfitspec.json

Description :

The JARVIS-C2DB dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations from the Computational 2D Database (C2DB), which contains a variety of properties for 2-dimensional materials across more than 30 differentcrystal structures. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Authors :

Sten Haastrup, Mikkel Strange, Mohnish Pandey, Thorsten Deilmann, Per S Schmidt, Nicki F Hinsche, Morten N Gjerding, Daniele Torelli, Peter M Larsen, Anders C Riis-Jensen, Jakob Gath, Karsten W Jacobsen, Jens Jørgen Mortensen, Thomas Olsen, Kristian S Thygesen

DOI :

10.60732/37c26dae https://commons.datacite.org/doi.org/10.60732/37c26dae https://doi.datacite.org/dois/10.60732%2F37c26dae https://doi.org/10.60732/37c26dae Cite as: Haastrup, S., Strange, M., Pandey, M., Deilmann, T., Schmidt, P. S., Hinsche, N. F., Gjerding, M. N., Torelli, D., Larsen, P. M., Riis-Jensen, A. C., Gath, J., Jacobsen, K. W., Mortensen, J. J., Olsen, T., and Thygesen, K. S. "JARVIS C2DB." ColabFit, 2023. https://doi.org/10.60732/37c26dae.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

3,520

Num. Atoms :

17,990

Downloads :

Calculated Property Types :

cauchy_stress electronic_band_gap energy

Elements :

Ag (0.86%) Al (0.49%) As (0.77%) Au (0.84%) B (0.36%) Ba (0.09%) Bi (1.31%) Br (6.81%) C (2.03%) Ca (0.38%) Cd (0.33%) Cl (6.7%) Co (0.88%) Cr (1.18%) Cs (0.04%) Cu (0.94%) F (2.56%) Fe (0.77%) Ga (0.58%) Ge (0.7%) H (1.83%) Hf (1.73%) Hg (0.46%) I (6.78%) In (0.67%) Ir (0.86%) K (0.07%) Li (0.42%) Mg (0.1%) Mn (0.86%) Mo (1.62%) N (2.77%) Na (0.12%) Nb (1.38%) Ni (1.13%) O (6.34%) Os (0.74%) P (1.28%) Pb (0.77%) Pd (0.83%) Pt (0.97%) Rb (0.07%) Re (0.67%) Rh (0.82%) Ru (0.75%) S (8.48%) Sb (1.16%) Sc (1.12%) Se (8.35%) Si (0.34%) Sn (0.7%) Sr (0.37%) Ta (1.37%) Te (6.99%) Ti (1.88%) Tl (0.53%) V (1.38%) W (1.65%) Y (0.62%) Zn (0.3%) Zr (2.05%)

Methods :

DFT-PBE

Software :

GPAW

Publication Link :

https://doi.org/10.1088/2053-1583/aacfc1

Data Source Link :

https://ndownloader.figshare.com/files/28682010