Name: JARVIS SNUMAT
License: CC-BY-4.0

Dataset

JARVIS_SNUMAT

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Species content of dataset

Name :

JARVIS_SNUMAT

Authors :

Sangtae Kim, Miso Lee, Changho Hong, Youngchae Yoon, Hyungmin An, Dongheon Lee, Wonseok Jeong, Dongsun Yoo, Youngho Kang, Yong Youn, Seungwu Han

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.

DOI :

https://doi.org/10.60732/d2b06d5a https://commons.datacite.org/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.

ColabFit ID :

DS_1nbddfnjxbjc_0

Extended ID :

JARVIS_SNUMAT__Kim-Lee-Hong-Yoon-An-Lee-Jeong-Yoo-Kang-Youn-Han__DS_1nbddfnjxbjc_0

Date Added :

2023-09-13

License :

CC-BY-4.0

Downloads :

Num. Configurations :

10,481

Num. Atoms :

216,749

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%)

Methods :

DFT-PBE DFT-HSE06

Software :

VASP

Publication Link :

https://doi.org/10.1038/s41597-020-00723-8

Data Source Link :

https://ndownloader.figshare.com/files/38521736

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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 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%) Methods: DFT-PBE DFT-HSE06 Software: VASP Number of Configurations: 10,481 Number of Atoms: 216,749 Publication Link: https://doi.org/10.1038/s41597-020-00723-8 Data Source Link: https://ndownloader.figshare.com/files/38521736

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