Dataset

JARVIS_Materials_Project_2020


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Name JARVIS_Materials_Project_2020
Extended ID JARVIS_Materials_Project_2020__Jain-Ong-Hautier-Chen-Richards-Dacek-Cholia-Gunter-Skinner-Ceder-Persson__DS_gpsibs9f47k4_0
Description The JARVIS_Materials_Project_2020 dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains 127,000 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 10.60732/8122ca50
https://commons.datacite.org/doi.org/10.60732/8122ca50
https://doi.datacite.org/dois/10.60732%2F8122ca50
https://doi.org/10.60732/8122ca50

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 2020." ColabFit, 2023. https://doi.org/10.60732/8122ca50.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types electronic_band_gap
energy
formation_energy
Elements Ac (0.02%)
Ag (0.39%)
Al (1.28%)
Ar (0.0%)
As (0.54%)
Au (0.22%)
B (1.4%)
Ba (0.82%)
Be (0.17%)
Bi (0.57%)
Br (0.7%)
C (2.08%)
Ca (0.9%)
Cd (0.37%)
Ce (0.29%)
Cl (1.69%)
Co (1.21%)
Cr (0.66%)
Cs (0.4%)
Cu (0.93%)
Dy (0.21%)
Er (0.22%)
Eu (0.14%)
F (3.81%)
Fe (1.63%)
Ga (0.64%)
Gd (0.14%)
Ge (0.76%)
H (4.83%)
He (0.0%)
Hf (0.18%)
Hg (0.27%)
Ho (0.21%)
I (0.74%)
In (0.41%)
Ir (0.19%)
K (0.91%)
Kr (0.0%)
La (0.57%)
Li (3.29%)
Lu (0.15%)
Mg (1.82%)
Mn (1.52%)
Mo (0.65%)
N (2.57%)
Na (1.2%)
Nb (0.47%)
Nd (0.31%)
Ne (0.0%)
Ni (1.01%)
Np (0.03%)
O (36.33%)
Os (0.11%)
P (2.83%)
Pa (0.01%)
Pb (0.34%)
Pd (0.3%)
Pm (0.03%)
Pr (0.28%)
Pt (0.23%)
Pu (0.03%)
Rb (0.48%)
Re (0.17%)
Rh (0.27%)
Ru (0.22%)
S (3.09%)
Sb (0.65%)
Sc (0.23%)
Se (1.42%)
Si (1.91%)
Sm (0.26%)
Sn (0.63%)
Sr (0.72%)
Ta (0.32%)
Tb (0.21%)
Tc (0.04%)
Te (0.69%)
Th (0.08%)
Ti (0.78%)
Tl (0.26%)
Tm (0.15%)
U (0.2%)
V (1.04%)
W (0.42%)
Xe (0.02%)
Y (0.4%)
Yb (0.2%)
Zn (0.77%)
Zr (0.36%)
Number of Configurations 126,335
Number of Atoms 3,725,727
Links https://ndownloader.figshare.com/files/26791259
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_gpsibs9f47k4_0
Files colabfitspec.json

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