Dataset

JARVIS_DFT_3D_12_12_2022


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Name JARVIS_DFT_3D_12_12_2022
Extended ID JARVIS_DFT_3D_12_12_2022__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_t02h9eraswtv_0
Description The DFT_3D_12_12_2022 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/e9e65ccd
https://commons.datacite.org/doi.org/10.60732/e9e65ccd
https://doi.datacite.org/dois/10.60732%2Fe9e65ccd
https://doi.org/10.60732/e9e65ccd

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 12 12 2022." ColabFit, 2023. https://doi.org/10.60732/e9e65ccd.
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 (0.1%)
Ag (0.69%)
Al (1.6%)
Ar (0.04%)
As (0.85%)
Au (0.59%)
B (1.49%)
Ba (1.53%)
Be (1.03%)
Bi (0.76%)
Br (1.02%)
C (2.02%)
Ca (1.04%)
Cd (0.58%)
Ce (0.42%)
Cl (1.76%)
Co (1.74%)
Cr (0.82%)
Cs (0.01%)
Cu (1.26%)
Dy (0.5%)
Er (0.49%)
Eu (0.05%)
F (4.58%)
Fe (1.68%)
Ga (0.96%)
Gd (0.01%)
Ge (1.15%)
H (3.22%)
He (0.01%)
Hf (0.43%)
Hg (0.43%)
Ho (0.51%)
I (0.96%)
In (0.74%)
Ir (0.49%)
K (1.05%)
Kr (0.02%)
La (0.58%)
Li (3.15%)
Lu (0.25%)
Mg (1.58%)
Mn (1.87%)
Mo (0.74%)
N (1.77%)
Na (1.3%)
Nb (0.66%)
Nd (0.5%)
Ne (0.01%)
Ni (1.44%)
Np (0.04%)
O (22.49%)
Os (0.26%)
P (1.54%)
Pa (0.08%)
Pb (0.53%)
Pd (0.84%)
Pm (0.13%)
Pr (0.48%)
Pt (0.65%)
Pu (0.11%)
Rb (0.77%)
Re (0.18%)
Rh (0.67%)
Ru (0.47%)
S (3.88%)
Sb (1.02%)
Sc (0.46%)
Se (1.96%)
Si (1.72%)
Sm (0.48%)
Sn (1.04%)
Sr (0.86%)
Ta (0.47%)
Tb (0.49%)
Tc (0.17%)
Te (1.22%)
Th (0.18%)
Ti (0.88%)
Tl (0.56%)
Tm (0.3%)
U (0.35%)
V (1.22%)
W (0.43%)
Xe (0.03%)
Y (0.67%)
Yb (0.43%)
Zn (0.88%)
Zr (0.6%)
Number of Configurations 75,909
Number of Atoms 785,250
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_t02h9eraswtv_0
Files colabfitspec.json

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