Dataset

JARVIS_Materials_Project_84K


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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
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.
Calculated Property Types atomic_forces
cauchy_stress
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%)
Number of Configurations 83,426
Number of Atoms 2,339,932
Links https://ndownloader.figshare.com/files/24979850
https://doi.org/10.1063/1.4812323
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_1s8172fnm2ct_0
Files colabfitspec.json

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