Dataset
JARVIS_DFT_3D_12_12_2022
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Name :
JARVIS_DFT_3D_12_12_2022
ColabFit ID :
Files :
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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
66,617
Num. Atoms :
683,506
Downloads :
38
Calculated Property Types :
cauchy_stress
electronic_band_gap
energy
formation_energy
Elements :
Ac (0.11%)
Ag (0.64%)
Al (1.65%)
Ar (0.04%)
As (0.81%)
Au (0.62%)
B (1.52%)
Ba (1.62%)
Be (1.12%)
Bi (0.71%)
Br (0.93%)
C (2.09%)
Ca (0.99%)
Cd (0.56%)
Ce (0.47%)
Cl (1.59%)
Co (1.99%)
Cr (0.92%)
Cs (0.01%)
Cu (1.34%)
Dy (0.53%)
Er (0.52%)
Eu (0.06%)
F (4.25%)
Fe (1.9%)
Ga (1.0%)
Gd (0.01%)
Ge (1.23%)
H (2.92%)
He (0.01%)
Hf (0.46%)
Hg (0.42%)
Ho (0.54%)
I (0.73%)
In (0.76%)
Ir (0.55%)
K (0.88%)
Kr (0.02%)
La (0.66%)
Li (3.36%)
Lu (0.25%)
Mg (1.64%)
Mn (2.11%)
Mo (0.75%)
N (1.64%)
Na (1.14%)
Nb (0.7%)
Nd (0.52%)
Ne (0.01%)
Ni (1.64%)
Np (0.04%)
O (22.06%)
Os (0.28%)
P (1.51%)
Pa (0.09%)
Pb (0.51%)
Pd (0.93%)
Pm (0.15%)
Pr (0.5%)
Pt (0.71%)
Pu (0.13%)
Rb (0.67%)
Re (0.2%)
Rh (0.76%)
Ru (0.52%)
S (3.48%)
Sb (1.0%)
Sc (0.48%)
Se (1.77%)
Si (1.76%)
Sm (0.5%)
Sn (1.07%)
Sr (0.86%)
Ta (0.48%)
Tb (0.52%)
Tc (0.19%)
Te (1.08%)
Th (0.19%)
Ti (0.91%)
Tl (0.55%)
Tm (0.31%)
U (0.38%)
V (1.32%)
W (0.43%)
Xe (0.03%)
Y (0.7%)
Yb (0.46%)
Zn (0.89%)
Zr (0.64%)
Methods :
DFT-optB88-vdW
DFT-TBmBJ
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
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
Calculated Property Types:
cauchy_stress
electronic_band_gap
energy
formation_energy
Elements:
Ac (0.11%)
Ag (0.64%)
Al (1.65%)
Ar (0.04%)
As (0.81%)
Au (0.62%)
B (1.52%)
Ba (1.62%)
Be (1.12%)
Bi (0.71%)
Br (0.93%)
C (2.09%)
Ca (0.99%)
Cd (0.56%)
Ce (0.47%)
Cl (1.59%)
Co (1.99%)
Cr (0.92%)
Cs (0.01%)
Cu (1.34%)
Dy (0.53%)
Er (0.52%)
Eu (0.06%)
F (4.25%)
Fe (1.9%)
Ga (1.0%)
Gd (0.01%)
Ge (1.23%)
H (2.92%)
He (0.01%)
Hf (0.46%)
Hg (0.42%)
Ho (0.54%)
I (0.73%)
In (0.76%)
Ir (0.55%)
K (0.88%)
Kr (0.02%)
La (0.66%)
Li (3.36%)
Lu (0.25%)
Mg (1.64%)
Mn (2.11%)
Mo (0.75%)
N (1.64%)
Na (1.14%)
Nb (0.7%)
Nd (0.52%)
Ne (0.01%)
Ni (1.64%)
Np (0.04%)
O (22.06%)
Os (0.28%)
P (1.51%)
Pa (0.09%)
Pb (0.51%)
Pd (0.93%)
Pm (0.15%)
Pr (0.5%)
Pt (0.71%)
Pu (0.13%)
Rb (0.67%)
Re (0.2%)
Rh (0.76%)
Ru (0.52%)
S (3.48%)
Sb (1.0%)
Sc (0.48%)
Se (1.77%)
Si (1.76%)
Sm (0.5%)
Sn (1.07%)
Sr (0.86%)
Ta (0.48%)
Tb (0.52%)
Tc (0.19%)
Te (1.08%)
Th (0.19%)
Ti (0.91%)
Tl (0.55%)
Tm (0.31%)
U (0.38%)
V (1.32%)
W (0.43%)
Xe (0.03%)
Y (0.7%)
Yb (0.46%)
Zn (0.89%)
Zr (0.64%)
Methods:
DFT-optB88-vdW
DFT-TBmBJ
Software:
VASP
Number of Configurations: 66,617
Number of Atoms: 683,506
Publication Link: https://doi.org/10.1038/s41524-020-00440-1
Data Source Link: https://doi.org/10.6084/m9.figshare.6815699
Other Links:
https://jarvis.nist.gov/
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