Name: JARVIS CFID 3D 8 18 2022
License: NIST-PD

Dataset

JARVIS_CFID_3D_8_18_2022

Download Original Data Files 339.2 MB

Download Dataset Parquet Files 55.2 MB

Download Dataset XYZ Files 19.4 MB

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Species content of dataset

Name :

JARVIS_CFID_3D_8_18_2022

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

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.

DOI :

https://doi.org/10.60732/82106853 https://commons.datacite.org/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.

ColabFit ID :

DS_np1noc8iip47_0

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

Date Added :

2023-09-13

License :

NIST-PD

Downloads :

Num. Configurations :

55,581

Num. Atoms :

561,509

Calculated Property Types :

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 :

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/

Spec File :

colabfitspec.json

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: 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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