Name: JARVIS DFT 3D 8 18 2021
License: NIST-PD

Dataset

JARVIS_DFT_3D_8_18_2021

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Download Dataset Parquet Files 40.2 MB

Download Dataset XYZ Files 14.3 MB

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Species content of dataset

Name :

JARVIS_DFT_3D_8_18_2021

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_DFT_3D_8_18_2021 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/a9dd64f6 https://commons.datacite.org/doi.org/10.60732/a9dd64f6

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 8 18 2021." ColabFit, 2023. https://doi.org/10.60732/a9dd64f6.

ColabFit ID :

DS_soziqjohq6hm_0

Extended ID :

JARVIS_DFT_3D_8_18_2021__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_soziqjohq6hm_0

Date Added :

2023-09-13

License :

NIST-PD

Downloads :

Num. Configurations :

47,036

Num. Atoms :

465,994

Calculated Property Types :

electronic_band_gap energy formation_energy

Elements :

Ac (0.08%) Ag (0.68%) Al (1.6%) Ar (0.0%) As (0.85%) Au (0.66%) B (1.52%) Ba (1.89%) Be (1.48%) Bi (0.68%) Br (0.94%) C (2.62%) Ca (1.0%) Cd (0.63%) Ce (0.42%) Cl (1.77%) Co (1.74%) Cr (0.89%) Cs (0.0%) Cu (1.34%) Dy (0.46%) Er (0.46%) Eu (0.07%) F (4.47%) Fe (1.73%) Ga (0.93%) Gd (0.0%) Ge (1.1%) H (3.71%) He (0.0%) Hf (0.47%) Hg (0.49%) Ho (0.44%) I (0.72%) In (0.78%) Ir (0.51%) K (0.97%) Kr (0.0%) La (0.39%) Li (3.05%) Lu (0.28%) Mg (1.87%) Mn (1.79%) Mo (0.73%) N (1.58%) Na (1.24%) Nb (0.68%) Nd (0.52%) Ne (0.0%) Ni (1.55%) Np (0.06%) O (21.6%) Os (0.29%) P (1.59%) Pa (0.06%) Pb (0.48%) Pd (0.89%) Pm (0.13%) Pr (0.46%) Pt (0.65%) Pu (0.08%) Rb (0.71%) Re (0.21%) Rh (0.74%) Ru (0.55%) S (3.13%) Sb (0.97%) Sc (0.51%) Se (1.82%) Si (1.84%) Sm (0.52%) Sn (1.06%) Sr (0.87%) Ta (0.46%) Tb (0.44%) Tc (0.21%) Te (1.09%) Th (0.19%) Ti (0.98%) Tl (0.58%) Tm (0.34%) U (0.37%) V (1.21%) W (0.47%) Xe (0.01%) Y (0.69%) Yb (0.41%) 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_8_18_2021 Extended ID: JARVIS_DFT_3D_8_18_2021__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_soziqjohq6hm_0 Description: The JARVIS_DFT_3D_8_18_2021 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/a9dd64f6 Calculated Property Types: electronic_band_gap energy formation_energy Elements: Ac (0.08%) Ag (0.68%) Al (1.6%) Ar (0.0%) As (0.85%) Au (0.66%) B (1.52%) Ba (1.89%) Be (1.48%) Bi (0.68%) Br (0.94%) C (2.62%) Ca (1.0%) Cd (0.63%) Ce (0.42%) Cl (1.77%) Co (1.74%) Cr (0.89%) Cs (0.0%) Cu (1.34%) Dy (0.46%) Er (0.46%) Eu (0.07%) F (4.47%) Fe (1.73%) Ga (0.93%) Gd (0.0%) Ge (1.1%) H (3.71%) He (0.0%) Hf (0.47%) Hg (0.49%) Ho (0.44%) I (0.72%) In (0.78%) Ir (0.51%) K (0.97%) Kr (0.0%) La (0.39%) Li (3.05%) Lu (0.28%) Mg (1.87%) Mn (1.79%) Mo (0.73%) N (1.58%) Na (1.24%) Nb (0.68%) Nd (0.52%) Ne (0.0%) Ni (1.55%) Np (0.06%) O (21.6%) Os (0.29%) P (1.59%) Pa (0.06%) Pb (0.48%) Pd (0.89%) Pm (0.13%) Pr (0.46%) Pt (0.65%) Pu (0.08%) Rb (0.71%) Re (0.21%) Rh (0.74%) Ru (0.55%) S (3.13%) Sb (0.97%) Sc (0.51%) Se (1.82%) Si (1.84%) Sm (0.52%) Sn (1.06%) Sr (0.87%) Ta (0.46%) Tb (0.44%) Tc (0.21%) Te (1.09%) Th (0.19%) Ti (0.98%) Tl (0.58%) Tm (0.34%) U (0.37%) V (1.21%) W (0.47%) Xe (0.01%) Y (0.69%) Yb (0.41%) Zn (0.89%) Zr (0.64%) Methods: DFT-optB88-vdW DFT-TBmBJ Software: VASP Number of Configurations: 47,036 Number of Atoms: 465,994 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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