Dataset

JARVIS_2DMatPedia


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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
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.
Calculated Property Types atomic_forces
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%)
Number of Configurations 6,351
Number of Atoms 66,295
Links https://ndownloader.figshare.com/files/26789006
https://doi.org/10.1038/s41597-019-0097-3
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_hdv6si8yu2mv_0
Files colabfitspec.json

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