Dataset
JARVIS_SNUMAT
Download Dataset XYZ file
| Name | JARVIS_SNUMAT |
|---|---|
| Extended ID | JARVIS_SNUMAT_KimLeeHongYoonAnLeeJeongYooKangYounHan__DS_d66futvfej5j_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 |
| 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%) Bi (0.91%) Nb (0.55%) I (2.13%) Na (1.86%) Sr (0.97%) Fe (0.82%) Mo (0.46%) Co (0.4%) Sb (1.29%) V (0.9%) Ta (0.34%) Te (1.94%) Cs (1.46%) P (2.77%) Ag (1.11%) F (4.54%) Cd (0.61%) Zr (0.21%) C (1.67%) H (3.67%) Hg (0.8%) N (2.99%) Ti (0.43%) Ge (0.97%) Mn (0.91%) Cl (4.14%) K (2.21%) Pt (0.24%) La (0.65%) Mg (0.36%) Hf (0.11%) Cr (0.58%) Pb (0.75%) Tl (0.87%) Pd (0.27%) Y (0.39%) B (0.72%) Al (0.51%) Li (1.12%) Si (0.91%) Ga (0.62%) Ca (0.82%) Ni (0.3%) Ce (0.05%) Zn (0.68%) W (0.29%) Sc (0.17%) Sn (0.76%) In (0.67%) Ir (0.12%) Br (1.77%) Lu (0.16%) Rh (0.14%) Ru (0.19%) Re (0.19%) Be (0.18%) Os (0.12%) Th (0.0%) He (0.01%) Xe (0.05%) Ne (0.0%) Kr (0.01%) Dy (0.01%) Tc (0.08%) Ar (0.0%) |
| Number of Data Objects | 10,481 |
| Number of Configurations | 10,481 |
| Number of Atoms | 216,749 |
| Links |
https://doi.org/10.1038/s41597-020-00723-8 https://jarvis.nist.gov/ https://www.snumat.com/ https://ndownloader.figshare.com/files/38521736 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_d66futvfej5j_0 |
| Files | colabfitspec.json |
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