Dataset

JARVIS_SNUMAT


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Name JARVIS_SNUMAT
Extended ID JARVIS_SNUMAT__Kim-Lee-Hong-Yoon-An-Lee-Jeong-Yoo-Kang-Youn-Han__DS_1nbddfnjxbjc_0
Description The JARVIS_SNUMAT dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains band gap data for >10,000 materials, computed using a hybrid functional and considering the stable magnetic ordering. Structure relaxation and band edges are obtained using the PBE XC functional; band gap energy is subsequently obtained using the HSE06 hybrid functional. Optical and fundamental band gap energies are included. Some gap energies are recalculated by including spin-orbit coupling. These are noted in the band gap metadata as "SOC=true". JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
Authors Sangtae Kim
Miso Lee
Changho Hong
Youngchae Yoon
Hyungmin An
Dongheon Lee
Wonseok Jeong
Dongsun Yoo
Youngho Kang
Yong Youn
Seungwu Han
DOI 10.60732/d2b06d5a
https://commons.datacite.org/doi.org/10.60732/d2b06d5a
https://doi.datacite.org/dois/10.60732%2Fd2b06d5a
https://doi.org/10.60732/d2b06d5a

Cite as: Kim, S., Lee, M., Hong, C., Yoon, Y., An, H., Lee, D., Jeong, W., Yoo, D., Kang, Y., Youn, Y., and Han, S. "JARVIS SNUMAT." ColabFit, 2023. https://doi.org/10.60732/d2b06d5a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types electronic_band_gap
Elements Ag (1.11%)
Al (0.51%)
Ar (0.0%)
As (1.48%)
Au (0.33%)
B (0.72%)
Ba (1.53%)
Be (0.18%)
Bi (0.91%)
Br (1.77%)
C (1.67%)
Ca (0.82%)
Cd (0.61%)
Ce (0.05%)
Cl (4.14%)
Co (0.4%)
Cr (0.58%)
Cs (1.46%)
Cu (1.58%)
Dy (0.01%)
F (4.54%)
Fe (0.82%)
Ga (0.62%)
Ge (0.97%)
H (3.67%)
He (0.01%)
Hf (0.11%)
Hg (0.8%)
I (2.13%)
In (0.67%)
Ir (0.12%)
K (2.21%)
Kr (0.01%)
La (0.65%)
Li (1.12%)
Lu (0.16%)
Mg (0.36%)
Mn (0.91%)
Mo (0.46%)
N (2.99%)
Na (1.86%)
Nb (0.55%)
Ne (0.0%)
Ni (0.3%)
O (26.4%)
Os (0.12%)
P (2.77%)
Pb (0.75%)
Pd (0.27%)
Pt (0.24%)
Rb (1.2%)
Re (0.19%)
Rh (0.14%)
Ru (0.19%)
S (7.41%)
Sb (1.29%)
Sc (0.17%)
Se (4.17%)
Si (0.91%)
Sn (0.76%)
Sr (0.97%)
Ta (0.34%)
Tc (0.08%)
Te (1.94%)
Th (0.0%)
Ti (0.43%)
Tl (0.87%)
V (0.9%)
W (0.29%)
Xe (0.05%)
Y (0.39%)
Zn (0.68%)
Zr (0.21%)
Number of Configurations 10,481
Number of Atoms 216,749
Links https://ndownloader.figshare.com/files/38521736
https://doi.org/10.1038/s41597-020-00723-8
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_1nbddfnjxbjc_0
Files colabfitspec.json

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