Dataset

JARVIS_OQMD_no_CFID


Download Dataset XYZ files Download Dataset Parquet files

Name JARVIS_OQMD_no_CFID
Extended ID JARVIS_OQMD_no_CFID__Kirklin-Saal-Meredig-Thompson-Doak-Aykol-Rühl-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
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.
Calculated Property Types atomic_forces
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 (1.13%)
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%)
Number of Configurations 811,782
Number of Atoms 5,017,701
Links https://ndownloader.figshare.com/files/26790182
https://doi.org/10.1038/npjcompumats.2015.10
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_untxw8nljf92_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.