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
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.
Calculated Property Types atomic_forces
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%)
Number of Configurations 3,520
Number of Atoms 17,990
Links https://ndownloader.figshare.com/files/28682010
https://doi.org/10.1088/2053-1583/aacfc1
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_8hgxhsfkcfa7_0
Files colabfitspec.json

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