Dataset

JARVIS-C2DB


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Name JARVIS-C2DB
Extended ID JARVIS-C2DB_HaastrupStrangePandeyDeilmannSchmidtHinscheGjerdingTorelliLarsenRiis-JensenGathJacobsenMortensenOlsenThygesen__DS_71f72a9w33i5_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. JARVIS-DFT is the portion of the JARVIS database based on DFT calculations, containing numerous separate datasets.
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
Elements Te (6.99%)
Ti (1.88%)
I (6.78%)
N (2.77%)
Pb (0.77%)
Ag (0.86%)
Ca (0.38%)
S (8.48%)
Cl (6.7%)
Mo (1.62%)
O (6.34%)
C (2.03%)
H (1.83%)
W (1.65%)
In (0.67%)
Ru (0.75%)
Br (6.81%)
Cr (1.18%)
F (2.56%)
Mg (0.1%)
Al (0.49%)
Pd (0.83%)
Ni (1.13%)
Se (8.35%)
Au (0.84%)
Zr (2.05%)
Sb (1.16%)
Co (0.88%)
Cs (0.04%)
P (1.28%)
Tl (0.53%)
Hf (1.73%)
Zn (0.3%)
Re (0.67%)
Cu (0.94%)
Sr (0.37%)
V (1.38%)
Nb (1.38%)
Y (0.62%)
Si (0.34%)
Ta (1.37%)
As (0.77%)
Ir (0.86%)
Rh (0.82%)
Bi (1.31%)
Mn (0.86%)
Pt (0.97%)
Ge (0.7%)
Sc (1.12%)
Hg (0.46%)
B (0.36%)
Os (0.74%)
Sn (0.7%)
Fe (0.77%)
Li (0.42%)
Rb (0.07%)
Ga (0.58%)
K (0.07%)
Ba (0.09%)
Cd (0.33%)
Na (0.12%)
Number of Data Objects 3,520
Number of Configurations 3,520
Number of Atoms 17,990
Links https://doi.org/10.1088/2053-1583/aacfc1
https://jarvis.nist.gov/
https://ndownloader.figshare.com/files/28682010
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_71f72a9w33i5_0
Files colabfitspec.json

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