Dataset

JARVIS_OQMD_no_CFID




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Name :
JARVIS_OQMD_no_CFID
ColabFit ID :
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 https://commons.datacite.org/doi.org/10.60732/82cb32aa https://doi.datacite.org/dois/10.60732%2F82cb32aa https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
811,368
Num. Atoms :
5,015,282
Downloads :
128
Calculated Property Types :
cauchy_stress 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
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :

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