Dataset

JARVIS_DFT_3D_8_18_2021


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Name JARVIS_DFT_3D_8_18_2021
Extended ID JARVIS_DFT_3D_8_18_2021__Choudhary-Garrity-Reid-DeCost-Biacchi-Walker-Trautt-Hattrick-Simpers-Kusne-Centrone-Davydov-Jiang-Pachter-Cheon-Reed-Agrawal-Qian-Sharma-Zhuang-Kalinin-Sumpter-Pilania-Acar-Mandal-Haule-Vanderbilt-Rabe-Tavazza__DS_soziqjohq6hm_0
Description The JARVIS_DFT_3D_8_18_2021 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations of 3D materials. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Kamal Choudhary
Kevin F. Garrity
Andrew C. E. Reid
Brian DeCost
Adam J. Biacchi
Angela R. Hight Walker
Zachary Trautt
Jason Hattrick-Simpers
A. Gilad Kusne
Andrea Centrone
Albert Davydov
Jie Jiang
Ruth Pachter
Gowoon Cheon
Evan Reed
Ankit Agrawal
Xiaofeng Qian
Vinit Sharma
Houlong Zhuang
Sergei V. Kalinin
Bobby G. Sumpter
Ghanshyam Pilania
Pinar Acar
Subhasish Mandal
Kristjan Haule
David Vanderbilt
Karin Rabe
Francesca Tavazza
DOI 10.60732/a9dd64f6
https://commons.datacite.org/doi.org/10.60732/a9dd64f6
https://doi.datacite.org/dois/10.60732%2Fa9dd64f6
https://doi.org/10.60732/a9dd64f6

Cite as: Choudhary, K., Garrity, K. F., Reid, A. C. E., DeCost, B., Biacchi, A. J., Walker, A. R. H., Trautt, Z., Hattrick-Simpers, J., Kusne, A. G., Centrone, A., Davydov, A., Jiang, J., Pachter, R., Cheon, G., Reed, E., Agrawal, A., Qian, X., Sharma, V., Zhuang, H., Kalinin, S. V., Sumpter, B. G., Pilania, G., Acar, P., Mandal, S., Haule, K., Vanderbilt, D., Rabe, K., and Tavazza, F. "JARVIS DFT 3D 8 18 2021." ColabFit, 2023. https://doi.org/10.60732/a9dd64f6.
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 Ac (0.08%)
Ag (0.74%)
Al (1.53%)
Ar (0.0%)
As (0.9%)
Au (0.62%)
B (1.48%)
Ba (1.72%)
Be (1.29%)
Bi (0.75%)
Br (1.07%)
C (2.43%)
Ca (1.06%)
Cd (0.64%)
Ce (0.36%)
Cl (2.0%)
Co (1.46%)
Cr (0.77%)
Cs (0.01%)
Cu (1.23%)
Dy (0.43%)
Er (0.42%)
Eu (0.06%)
F (4.86%)
Fe (1.46%)
Ga (0.88%)
Gd (0.0%)
Ge (1.01%)
H (3.96%)
He (0.0%)
Hf (0.43%)
Hg (0.49%)
Ho (0.41%)
I (1.04%)
In (0.75%)
Ir (0.44%)
K (1.2%)
Kr (0.0%)
La (0.33%)
Li (2.82%)
Lu (0.27%)
Mg (1.73%)
Mn (1.52%)
Mo (0.73%)
N (1.75%)
Na (1.43%)
Nb (0.63%)
Nd (0.49%)
Ne (0.0%)
Ni (1.31%)
Np (0.05%)
O (22.31%)
Os (0.25%)
P (1.62%)
Pa (0.05%)
Pb (0.51%)
Pd (0.77%)
Pm (0.12%)
Pr (0.44%)
Pt (0.58%)
Pu (0.06%)
Rb (0.83%)
Re (0.19%)
Rh (0.63%)
Ru (0.47%)
S (3.7%)
Sb (1.0%)
Sc (0.49%)
Se (2.06%)
Si (1.78%)
Sm (0.5%)
Sn (1.02%)
Sr (0.87%)
Ta (0.45%)
Tb (0.41%)
Tc (0.18%)
Te (1.27%)
Th (0.17%)
Ti (0.93%)
Tl (0.59%)
Tm (0.32%)
U (0.33%)
V (1.11%)
W (0.46%)
Xe (0.01%)
Y (0.65%)
Yb (0.38%)
Zn (0.88%)
Zr (0.58%)
Number of Configurations 55,631
Number of Atoms 561,741
Links https://doi.org/10.6084/m9.figshare.6815699
https://doi.org/10.1038/s41524-020-00440-1
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_soziqjohq6hm_0
Files colabfitspec.json

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