Name: JARVIS OQMD no CFID
License: NIST-PD

Dataset

JARVIS_OQMD_no_CFID

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Download Dataset Parquet Files 357.8 MB

Download Dataset XYZ Files 113.4 MB

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Species content of dataset

Name :

JARVIS_OQMD_no_CFID

Authors :

Scott Kirklin, James E Saal, Bryce Meredig, Alex Thompson, Jeff W Doak, Muratahan Aykol, Stephan Rühl, Chris Wolverton

Description :

The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.

DOI :

https://doi.org/10.60732/82cb32aa https://commons.datacite.org/doi.org/10.60732/82cb32aa

Cite As :

Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., and Wolverton, C. "JARVIS OQMD no CFID." ColabFit, 2023. https://doi.org/10.60732/82cb32aa.

ColabFit ID :

DS_untxw8nljf92_0

Extended ID :

JARVIS_OQMD_no_CFID__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Ruhl-Wolverton__DS_untxw8nljf92_0

Date Added :

2023-08-30

License :

NIST-PD

Downloads :

129

Num. Configurations :

811,368

Num. Atoms :

5,015,282

Calculated Property Types :

electronic_band_gap formation_energy

Elements :

Ac (0.5%) Ag (1.14%) Al (1.47%) Ar (0.0%) As (1.7%) Au (1.13%) B (1.94%) Ba (1.11%) Be (1.11%) Bi (1.11%) Br (0.48%) C (0.55%) Ca (1.0%) Cd (1.06%) Ce (0.66%) Cl (0.9%) Co (1.59%) Cr (1.28%) Cs (0.78%) Cu (1.87%) Dy (0.61%) Er (0.64%) Eu (0.63%) F (1.48%) Fe (1.62%) Ga (1.24%) Gd (0.7%) Ge (1.4%) H (1.3%) He (0.0%) Hf (0.94%) Hg (0.97%) Ho (0.63%) I (0.45%) In (1.13%) Ir (1.01%) K (1.01%) Kr (0.0%) La (0.73%) Li (1.89%) Lu (0.79%) Mg (2.12%) Mn (1.51%) Mo (0.94%) N (1.7%) Na (1.12%) Nb (0.93%) Nd (0.61%) Ne (0.0%) Ni (1.66%) Np (0.41%) O (12.63%) Os (0.82%) P (1.17%) Pa (0.46%) Pb (1.06%) Pd (1.23%) Pm (0.49%) Pr (0.64%) Pt (1.05%) Pu (0.44%) Rb (0.88%) Re (0.79%) Rh (1.14%) Ru (0.98%) S (1.96%) Sb (1.15%) Sc (1.19%) Se (1.38%) Si (1.54%) Sm (0.63%) Sn (1.31%) Sr (1.0%) Ta (0.87%) Tb (0.6%) Tc (0.8%) Te (1.55%) Th (0.47%) Ti (1.43%) Tl (1.02%) Tm (0.62%) U (0.5%) V (1.14%) W (0.85%) Xe (0.01%) Y (1.02%) Yb (0.63%) Zn (1.81%) Zr (1.2%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1038/npjcompumats.2015.10

Data Source Link :

https://ndownloader.figshare.com/files/26790182

Other Links :

https://jarvis.nist.gov/

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

Name: JARVIS_OQMD_no_CFID Extended ID: JARVIS_OQMD_no_CFID__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Ruhl-Wolverton__DS_untxw8nljf92_0 Description: The JARVIS_OQMD_no_CFID dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Open Quantum Materials Database (OQMD), created to hold information about the electronic structure and stability of organic materials for the purpose of aiding in materials discovery. Calculations were performed at the DFT level of theory, using the PAW-PBE functional implemented by VASP. JARVIS is a set of tools and collected datasets built to meet current materials design challenges. Authors: Scott Kirklin James E Saal Bryce Meredig Alex Thompson Jeff W Doak Muratahan Aykol Stephan Rühl Chris Wolverton DOI: 10.60732/82cb32aa Calculated Property Types: electronic_band_gap formation_energy Elements: Ac (0.5%) Ag (1.14%) Al (1.47%) Ar (0.0%) As (1.7%) Au (1.13%) B (1.94%) Ba (1.11%) Be (1.11%) Bi (1.11%) Br (0.48%) C (0.55%) Ca (1.0%) Cd (1.06%) Ce (0.66%) Cl (0.9%) Co (1.59%) Cr (1.28%) Cs (0.78%) Cu (1.87%) Dy (0.61%) Er (0.64%) Eu (0.63%) F (1.48%) Fe (1.62%) Ga (1.24%) Gd (0.7%) Ge (1.4%) H (1.3%) He (0.0%) Hf (0.94%) Hg (0.97%) Ho (0.63%) I (0.45%) In (1.13%) Ir (1.01%) K (1.01%) Kr (0.0%) La (0.73%) Li (1.89%) Lu (0.79%) Mg (2.12%) Mn (1.51%) Mo (0.94%) N (1.7%) Na (1.12%) Nb (0.93%) Nd (0.61%) Ne (0.0%) Ni (1.66%) Np (0.41%) O (12.63%) Os (0.82%) P (1.17%) Pa (0.46%) Pb (1.06%) Pd (1.23%) Pm (0.49%) Pr (0.64%) Pt (1.05%) Pu (0.44%) Rb (0.88%) Re (0.79%) Rh (1.14%) Ru (0.98%) S (1.96%) Sb (1.15%) Sc (1.19%) Se (1.38%) Si (1.54%) Sm (0.63%) Sn (1.31%) Sr (1.0%) Ta (0.87%) Tb (0.6%) Tc (0.8%) Te (1.55%) Th (0.47%) Ti (1.43%) Tl (1.02%) Tm (0.62%) U (0.5%) V (1.14%) W (0.85%) Xe (0.01%) Y (1.02%) Yb (0.63%) Zn (1.81%) Zr (1.2%) Methods: DFT-PBE Software: VASP Number of Configurations: 811,368 Number of Atoms: 5,015,282 Publication Link: https://doi.org/10.1038/npjcompumats.2015.10 Data Source Link: https://ndownloader.figshare.com/files/26790182 Other Links: https://jarvis.nist.gov/

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