Dataset
JARVIS_QE_TB
Download Dataset XYZ file
| Name | JARVIS_QE_TB |
|---|---|
| Extended ID | JARVIS_QE_TB_GarrityChoudhary__DS_e471qdt7c6db_0 |
| Description | The QE-TB dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations generated in Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges. |
| Authors |
Kevin F. Garrity Kamal Choudhary |
| DOI |
10.60732/9e9e5b29
https://commons.datacite.org/doi.org/10.60732/9e9e5b29 https://doi.datacite.org/dois/10.60732%2F9e9e5b29 https://doi.org/10.60732/9e9e5b29 Cite as: Garrity, K. F., and Choudhary, K. "JARVIS QE TB." ColabFit, 2023. https://doi.org/10.60732/9e9e5b29. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
N (1.62%) W (1.16%) Y (1.53%) Ni (1.57%) S (2.28%) Cs (0.71%) Rh (1.41%) Cl (1.95%) Cr (1.44%) Tl (1.46%) Be (3.65%) Bi (1.45%) Ti (1.88%) Mg (1.75%) Sc (1.44%) Mn (1.73%) Re (1.01%) Se (1.76%) Si (1.75%) Cu (1.86%) H (1.83%) O (4.71%) P (1.92%) Co (1.59%) Ga (1.52%) Zr (1.33%) As (1.43%) Ba (3.12%) K (0.27%) Ag (1.34%) I (1.15%) Ca (1.73%) Al (1.73%) Zn (1.58%) Nb (1.28%) Hg (0.32%) Sb (1.57%) Cd (1.37%) Ir (1.21%) Te (1.66%) Pt (1.27%) Pd (1.42%) C (1.36%) Tc (1.1%) Li (2.36%) Pb (1.32%) Os (1.05%) Br (1.41%) Ru (1.28%) In (1.49%) Fe (1.69%) Au (1.15%) B (1.31%) Ge (1.6%) V (1.45%) Hf (1.24%) F (1.85%) Ta (1.25%) Na (1.62%) Mo (1.22%) Sr (1.75%) Rb (1.21%) La (0.93%) Sn (1.62%) |
| Number of Data Objects | 828,478 |
| Number of Configurations | 828,478 |
| Number of Atoms | 2,575,418 |
| Links |
https://ndownloader.figshare.com/files/29070555 https://doi.org/10.1103/PhysRevMaterials.7.044603 https://jarvis.nist.gov/ https://arxiv.org/abs/2112.11585 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Data Objects | Too many to display |
| ColabFit ID | DS_e471qdt7c6db_0 |
| Files | colabfitspec.json |
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