Dataset
JARVIS_2DMatPedia
Species content of dataset
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Name :
JARVIS_2DMatPedia
Extended ID :
ColabFit ID :
Files :
Description :
The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations with 2D materials from the 2DMatPedia database, generated through two methods: a top-down exfoliation approach, using structures of bulk materials from the Materials Project database; and a bottom-up approach, replacing each element in a 2D material with another from the same group (according to column number). JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors :
Jun Zhou, Lei Shen, Miguel Dias Costa, Kristin A. Persson, Shyue Ping Ong", "Patrick Huck, Yunhao Lu, Xiaoyang Ma, Yiming Chen, Hanmei Tang, Yuan Ping Feng
DOI :
10.60732/a2df077f
https://commons.datacite.org/doi.org/10.60732/a2df077f
https://doi.datacite.org/dois/10.60732%2Fa2df077f
https://doi.org/10.60732/a2df077f
Cite as: Zhou, J., Shen, L., Costa, M. D., Persson, K. A., Huck, S. P. O. "., Lu, Y., Ma, X., Chen, Y., Tang, H., and Feng, Y. P. "JARVIS 2DMatPedia." ColabFit, 2023. https://doi.org/10.60732/a2df077f.
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 :
6,351
Num. Atoms :
66,295
Downloads :
16
Calculated Property Types :
cauchy_stress
electronic_band_gap
energy
Elements :
Ac (0.0%)
Ag (0.63%)
Al (1.02%)
As (1.75%)
Au (0.42%)
B (1.04%)
Ba (0.62%)
Be (0.34%)
Bi (2.35%)
Br (4.06%)
C (1.43%)
Ca (0.71%)
Cd (0.37%)
Ce (0.14%)
Cl (4.91%)
Co (0.5%)
Cr (0.61%)
Cu (0.92%)
Dy (0.06%)
Er (0.1%)
Eu (0.05%)
F (6.14%)
Fe (0.59%)
Ga (0.85%)
Gd (0.05%)
Ge (1.18%)
H (2.0%)
Hf (0.26%)
Hg (0.52%)
Ho (0.08%)
I (4.25%)
In (0.91%)
Ir (0.21%)
K (0.31%)
La (0.22%)
Li (0.96%)
Lu (0.08%)
Mg (0.98%)
Mn (0.6%)
Mo (0.59%)
N (2.07%)
Na (0.34%)
Nb (0.82%)
Nd (0.11%)
Ni (0.45%)
Np (0.03%)
O (21.12%)
Os (0.19%)
P (2.65%)
Pa (0.02%)
Pb (1.15%)
Pd (0.36%)
Pr (0.07%)
Pt (0.3%)
Pu (0.02%)
Rb (0.2%)
Re (0.37%)
Rh (0.21%)
Ru (0.19%)
S (5.41%)
Sb (2.17%)
Sc (0.34%)
Se (4.32%)
Si (1.13%)
Sm (0.08%)
Sn (1.22%)
Sr (0.75%)
Ta (0.81%)
Tb (0.11%)
Tc (0.23%)
Te (4.62%)
Th (0.07%)
Ti (0.59%)
Tl (1.0%)
Tm (0.07%)
U (0.19%)
V (1.17%)
W (0.61%)
Xe (0.0%)
Y (0.41%)
Yb (0.07%)
Zn (0.82%)
Zr (0.31%)
Methods :
DFT-optB88-vdW
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: JARVIS_2DMatPedia
Extended ID: JARVIS_2DMatPedia__Zhou-Shen-Costa-Persson-Huck-Lu-Ma-Chen-Tang-Feng__DS_hdv6si8yu2mv_0
Description: The JARVIS-2DMatPedia dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations with 2D materials from the 2DMatPedia database, generated through two methods: a top-down exfoliation approach, using structures of bulk materials from the Materials Project database; and a bottom-up approach, replacing each element in a 2D material with another from the same group (according to column number). JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors:
Jun Zhou
Lei Shen
Miguel Dias Costa
Kristin A. Persson
Shyue Ping Ong", "Patrick Huck
Yunhao Lu
Xiaoyang Ma
Yiming Chen
Hanmei Tang
Yuan Ping Feng
DOI: 10.60732/a2df077f
Calculated Property Types:
cauchy_stress
electronic_band_gap
energy
Elements:
Ac (0.0%)
Ag (0.63%)
Al (1.02%)
As (1.75%)
Au (0.42%)
B (1.04%)
Ba (0.62%)
Be (0.34%)
Bi (2.35%)
Br (4.06%)
C (1.43%)
Ca (0.71%)
Cd (0.37%)
Ce (0.14%)
Cl (4.91%)
Co (0.5%)
Cr (0.61%)
Cu (0.92%)
Dy (0.06%)
Er (0.1%)
Eu (0.05%)
F (6.14%)
Fe (0.59%)
Ga (0.85%)
Gd (0.05%)
Ge (1.18%)
H (2.0%)
Hf (0.26%)
Hg (0.52%)
Ho (0.08%)
I (4.25%)
In (0.91%)
Ir (0.21%)
K (0.31%)
La (0.22%)
Li (0.96%)
Lu (0.08%)
Mg (0.98%)
Mn (0.6%)
Mo (0.59%)
N (2.07%)
Na (0.34%)
Nb (0.82%)
Nd (0.11%)
Ni (0.45%)
Np (0.03%)
O (21.12%)
Os (0.19%)
P (2.65%)
Pa (0.02%)
Pb (1.15%)
Pd (0.36%)
Pr (0.07%)
Pt (0.3%)
Pu (0.02%)
Rb (0.2%)
Re (0.37%)
Rh (0.21%)
Ru (0.19%)
S (5.41%)
Sb (2.17%)
Sc (0.34%)
Se (4.32%)
Si (1.13%)
Sm (0.08%)
Sn (1.22%)
Sr (0.75%)
Ta (0.81%)
Tb (0.11%)
Tc (0.23%)
Te (4.62%)
Th (0.07%)
Ti (0.59%)
Tl (1.0%)
Tm (0.07%)
U (0.19%)
V (1.17%)
W (0.61%)
Xe (0.0%)
Y (0.41%)
Yb (0.07%)
Zn (0.82%)
Zr (0.31%)
Methods:
DFT-optB88-vdW
Software:
VASP
Number of Configurations: 6,351
Number of Atoms: 66,295
Publication Link: https://doi.org/10.1038/s41597-019-0097-3
Data Source Link: https://ndownloader.figshare.com/files/26789006
Other Links:
https://jarvis.nist.gov/
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