Dataset

JARVIS_QE_TB


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Name JARVIS_QE_TB
Extended ID JARVIS_QE_TB__Garrity-Choudhary__DS_e471qdt7c6db_0
Description The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Kevin F. Garrity
Kamal Choudhary
DOI 10.60732/9e9e5b29
https://commons.datacite.org/doi.org/10.60732/9e9e5b29
https://doi.datacite.org/dois/10.60732%2F9e9e5b29
https://doi.org/10.60732/9e9e5b29

Cite as: Garrity, K. F., and Choudhary, K. "JARVIS QE TB." ColabFit, 2023. https://doi.org/10.60732/9e9e5b29.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
electronic_band_gap
energy
formation_energy
Elements Ag (1.34%)
Al (1.73%)
As (1.43%)
Au (1.15%)
B (1.31%)
Ba (3.11%)
Be (3.65%)
Bi (1.45%)
Br (1.41%)
C (1.36%)
Ca (1.73%)
Cd (1.37%)
Cl (1.97%)
Co (1.59%)
Cr (1.44%)
Cs (0.71%)
Cu (1.85%)
F (1.85%)
Fe (1.69%)
Ga (1.52%)
Ge (1.6%)
H (1.83%)
Hf (1.24%)
Hg (0.32%)
I (1.15%)
In (1.49%)
Ir (1.21%)
K (0.27%)
La (0.93%)
Li (2.36%)
Mg (1.75%)
Mn (1.73%)
Mo (1.22%)
N (1.61%)
Na (1.62%)
Nb (1.28%)
Ni (1.57%)
O (4.72%)
Os (1.05%)
P (1.93%)
Pb (1.32%)
Pd (1.42%)
Pt (1.27%)
Rb (1.21%)
Re (1.01%)
Rh (1.41%)
Ru (1.28%)
S (2.29%)
Sb (1.57%)
Sc (1.44%)
Se (1.76%)
Si (1.75%)
Sn (1.62%)
Sr (1.75%)
Ta (1.25%)
Tc (1.1%)
Te (1.66%)
Ti (1.88%)
Tl (1.46%)
V (1.45%)
W (1.16%)
Y (1.53%)
Zn (1.58%)
Zr (1.33%)
Number of Configurations 829,576
Number of Atoms 2,578,920
Links https://ndownloader.figshare.com/files/29070555
https://doi.org/10.1103/PhysRevMaterials.7.044603
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_e471qdt7c6db_0
Files colabfitspec.json

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