Name: JARVIS DFT 3D 12 12 2022
License: NIST-PD

Dataset

JARVIS_DFT_3D_12_12_2022

Download Original Data Files 30.7 MB

Download Dataset Parquet Files 53.6 MB

Download Dataset XYZ Files 19.9 MB

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Species content of dataset

Name :

JARVIS_DFT_3D_12_12_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 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.

DOI :

https://doi.org/10.60732/e9e65ccd https://commons.datacite.org/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.

ColabFit ID :

DS_t02h9eraswtv_0

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

Date Added :

2023-08-14

License :

NIST-PD

Downloads :

Num. Configurations :

66,617

Num. Atoms :

683,506

Calculated Property Types :

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 :

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_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: 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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