Dataset
JARVIS_CFID_3D_8_18_2022
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Name :
JARVIS_CFID_3D_8_18_2022
ColabFit ID :
Files :
Description :
The JARVIS_CFID_3D_8_18_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 :
10.60732/82106853
https://commons.datacite.org/doi.org/10.60732/82106853
https://doi.datacite.org/dois/10.60732%2F82106853
https://doi.org/10.60732/82106853
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 CFID 3D 8 18 2022." ColabFit, 2023. https://doi.org/10.60732/82106853.
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 :
55,581
Num. Atoms :
561,509
Downloads :
36
Calculated Property Types :
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 (2.81%)
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%)
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_CFID_3D_8_18_2022
Extended ID: JARVIS_CFID_3D_8_18_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_np1noc8iip47_0
Description: The JARVIS_CFID_3D_8_18_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: 10.60732/82106853
Calculated Property Types:
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 (2.81%)
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%)
Methods:
DFT-optB88-vdW
DFT-TBmBJ
Software:
VASP
Number of Configurations: 55,581
Number of Atoms: 561,509
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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