Dataset

JARVIS_EPC_2D


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Name JARVIS_EPC_2D
Extended ID JARVIS_EPC_2D_WinesChoudharyBiacchiGarrityTavazza__DS_xikcemv8af7u_0
Description The JARVIS_EPC_2D dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations sourced from the JARVIS-DFT-2D dataset, rerelaxed with Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors Daniel Wines
Kamal Choudhary
Adam J. Biacchi
evin F. Garrity
Francesca Tavazza
Elements Cl (2.79%)
O (5.33%)
Ti (2.54%)
Fe (1.27%)
Se (5.84%)
Ta (1.27%)
Te (11.8%)
K (0.76%)
Y (1.65%)
Ga (0.25%)
I (1.27%)
Au (1.02%)
Mg (1.52%)
B (5.58%)
N (3.93%)
S (6.6%)
Ni (1.02%)
Li (1.78%)
Br (2.79%)
Ca (1.78%)
Si (3.55%)
Hf (1.4%)
Ru (0.63%)
Sn (1.65%)
Ir (0.38%)
H (1.65%)
C (3.93%)
W (1.02%)
Pt (1.14%)
Pd (1.52%)
Co (0.89%)
Be (0.25%)
Nb (2.16%)
Sb (1.9%)
Mo (0.76%)
Al (0.76%)
Tl (0.76%)
Zr (3.3%)
Ag (0.51%)
Ba (1.02%)
P (0.89%)
Sc (1.27%)
Bi (3.17%)
La (0.13%)
In (0.76%)
Sr (0.63%)
As (0.76%)
V (0.25%)
Cu (0.25%)
Ge (0.51%)
Na (0.76%)
Cr (0.13%)
Zn (0.25%)
F (0.13%)
Pb (0.13%)
Number of Data Objects 161
Number of Configurations 161
Number of Atoms 788
Links https://figshare.com/ndownloader/files/38950433
https://jarvis.nist.gov/
https://doi.org/10.1021/acs.nanolett.2c04420
Configuration Sets by Name
Configuration Sets by ID
Data Objects
ColabFit ID DS_xikcemv8af7u_0
Files colabfitspec.json

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