Dataset
JARVIS_Materials_Project_2020
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Name :
JARVIS_Materials_Project_2020
Extended ID :
ColabFit ID :
Files :
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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
126,335
Num. Atoms :
3,725,727
Downloads :
19
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%)
Methods :
DFT-undefined
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
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
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%)
Methods:
DFT-undefined
Software:
VASP
Number of Configurations: 126,335
Number of Atoms: 3,725,727
Publication Link: https://doi.org/10.1063/1.4812323
Data Source Link: https://ndownloader.figshare.com/files/26791259
Other Links:
https://jarvis.nist.gov/
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