The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 84,000 configurations of 3D materials from the Materials Project database. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Authors :

Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson

DOI :

10.60732/46681ef7 https://commons.datacite.org/doi.org/10.60732/46681ef7 https://doi.datacite.org/dois/10.60732%2F46681ef7 https://doi.org/10.60732/46681ef7 Cite as: Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., Cholia, S., Gunter, D., Skinner, D., Ceder, G., and Persson, K. A. "JARVIS Materials Project 84K." ColabFit, 2023. https://doi.org/10.60732/46681ef7.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

83,416

Num. Atoms :

2,339,728

Downloads :

Calculated Property Types :

formation_energy

Elements :

Ac (0.01%) Ag (0.38%) Al (0.87%) Ar (0.0%) As (0.52%) Au (0.21%) B (1.31%) Ba (0.79%) Be (0.15%) Bi (0.63%) Br (0.62%) C (1.71%) Ca (0.87%) Cd (0.33%) Ce (0.32%) Cl (1.55%) Co (0.95%) Cr (0.71%) Cs (0.35%) Cu (0.92%) Dy (0.15%) Er (0.16%) Eu (0.09%) F (4.21%) Fe (1.5%) Ga (0.44%) Gd (0.12%) Ge (0.62%) H (4.39%) He (0.0%) Hf (0.18%) Hg (0.25%) Ho (0.15%) I (0.76%) In (0.37%) Ir (0.14%) K (0.92%) Kr (0.0%) La (0.53%) Li (3.42%) Lu (0.11%) Mg (4.0%) Mn (1.46%) Mo (0.63%) N (1.87%) Na (1.25%) Nb (0.46%) Nd (0.23%) Ne (0.0%) Ni (0.95%) Np (0.02%) O (38.07%) Os (0.09%) P (3.16%) Pa (0.01%) Pb (0.27%) Pd (0.26%) Pm (0.02%) Pr (0.2%) Pt (0.2%) Pu (0.03%) Rb (0.46%) Re (0.14%) Rh (0.21%) Ru (0.18%) S (2.76%) Sb (0.64%) Sc (0.18%) Se (1.41%) Si (1.93%) Sm (0.21%) Sn (0.59%) Sr (0.67%) Ta (0.29%) Tb (0.15%) Tc (0.04%) Te (0.71%) Th (0.07%) Ti (0.83%) Tl (0.26%) Tm (0.11%) U (0.18%) V (1.07%) W (0.45%) Xe (0.02%) Y (0.36%) Yb (0.16%) Zn (0.69%) Zr (0.32%)

Methods :

DFT-undefined

Software :

VASP

Publication Link :

https://doi.org/10.1063/1.4812323

Data Source Link :

https://ndownloader.figshare.com/files/24979850

Other Links :

https://jarvis.nist.gov/

Configuration Sets by Name :

Configuration Sets by ID :

Name: JARVIS_Materials_Project_84K Extended ID: JARVIS_Materials_Project_84K__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__DS_1s8172fnm2ct_0 Description: The JARVIS_Materials_Project_84K dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 84,000 configurations of 3D materials from the Materials Project database. JARVIS is a set of tools and datasets built to meet current materials design challenges. Authors: Anubhav Jain Shyue Ping Ong Geoffroy Hautier Wei Chen William Davidson Richards Stephen Dacek Shreyas Cholia Dan Gunter David Skinner Gerbrand Ceder Kristin A. Persson DOI: 10.60732/46681ef7 Calculated Property Types: formation_energy Elements: Ac (0.01%) Ag (0.38%) Al (0.87%) Ar (0.0%) As (0.52%) Au (0.21%) B (1.31%) Ba (0.79%) Be (0.15%) Bi (0.63%) Br (0.62%) C (1.71%) Ca (0.87%) Cd (0.33%) Ce (0.32%) Cl (1.55%) Co (0.95%) Cr (0.71%) Cs (0.35%) Cu (0.92%) Dy (0.15%) Er (0.16%) Eu (0.09%) F (4.21%) Fe (1.5%) Ga (0.44%) Gd (0.12%) Ge (0.62%) H (4.39%) He (0.0%) Hf (0.18%) Hg (0.25%) Ho (0.15%) I (0.76%) In (0.37%) Ir (0.14%) K (0.92%) Kr (0.0%) La (0.53%) Li (3.42%) Lu (0.11%) Mg (4.0%) Mn (1.46%) Mo (0.63%) N (1.87%) Na (1.25%) Nb (0.46%) Nd (0.23%) Ne (0.0%) Ni (0.95%) Np (0.02%) O (38.07%) Os (0.09%) P (3.16%) Pa (0.01%) Pb (0.27%) Pd (0.26%) Pm (0.02%) Pr (0.2%) Pt (0.2%) Pu (0.03%) Rb (0.46%) Re (0.14%) Rh (0.21%) Ru (0.18%) S (2.76%) Sb (0.64%) Sc (0.18%) Se (1.41%) Si (1.93%) Sm (0.21%) Sn (0.59%) Sr (0.67%) Ta (0.29%) Tb (0.15%) Tc (0.04%) Te (0.71%) Th (0.07%) Ti (0.83%) Tl (0.26%) Tm (0.11%) U (0.18%) V (1.07%) W (0.45%) Xe (0.02%) Y (0.36%) Yb (0.16%) Zn (0.69%) Zr (0.32%) Methods: DFT-undefined Software: VASP Number of Configurations: 83,416 Number of Atoms: 2,339,728 Publication Link: https://doi.org/10.1063/1.4812323 Data Source Link: https://ndownloader.figshare.com/files/24979850 Other Links: https://jarvis.nist.gov/

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