Dataset
JARVIS_SNUMAT
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| Name | JARVIS_SNUMAT |
|---|---|
| Extended ID | JARVIS_SNUMAT_KimLeeHongYoonAnLeeJeongYooKangYounHan__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. |
| Elements |
As (1.48%) Cu (1.58%) Se (4.17%) Ba (1.53%) S (7.41%) Au (0.33%) O (26.4%) Rb (1.2%) Cs (1.46%) P (2.77%) V (0.9%) Cd (0.61%) Na (1.86%) C (1.67%) F (4.54%) Te (1.94%) H (3.67%) Hg (0.8%) N (2.99%) Nb (0.55%) Sr (0.97%) Mn (0.91%) Mo (0.46%) Sb (1.29%) K (2.21%) I (2.13%) Ti (0.43%) Cl (4.14%) Hf (0.11%) Ge (0.97%) Pt (0.24%) Pd (0.27%) Ag (1.11%) Bi (0.91%) Pb (0.75%) B (0.72%) Al (0.51%) Li (1.12%) Ca (0.82%) Ni (0.3%) Ce (0.05%) Tl (0.87%) Si (0.91%) Ir (0.12%) Zn (0.68%) Cr (0.58%) La (0.65%) Sn (0.76%) In (0.67%) Lu (0.16%) Br (1.77%) Ru (0.19%) Ga (0.62%) Re (0.19%) Y (0.39%) Zr (0.21%) Fe (0.82%) Be (0.18%) Co (0.4%) Mg (0.36%) Os (0.12%) W (0.29%) Rh (0.14%) Ta (0.34%) He (0.01%) Sc (0.17%) Xe (0.05%) Kr (0.01%) Dy (0.01%) Tc (0.08%) Th (0.0%) Ne (0.0%) Ar (0.0%) |
| Number of Data Objects | 10,481 |
| 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 https://jarvis.nist.gov/ https://www.snumat.com/ |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_1nbddfnjxbjc_0 |
| Files | colabfitspec.json |
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