Dataset
JARVIS_QE_TB
Download Dataset XYZ file
| Name | JARVIS_QE_TB |
|---|---|
| Extended ID | JARVIS_QE_TB__Garrity-Choudhary__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. |
| Property Types |
atomic_forces cauchy_stress electronic_band_gap energy formation_energy |
| Elements |
Ag (1.34%) Al (1.73%) As (1.43%) Au (1.15%) B (1.31%) Ba (3.11%) Be (3.65%) Bi (1.45%) Br (1.41%) C (1.36%) Ca (1.73%) Cd (1.37%) Cl (1.97%) Co (1.59%) Cr (1.44%) Cs (0.71%) Cu (1.85%) F (1.85%) Fe (1.69%) Ga (1.52%) Ge (1.6%) H (1.83%) Hf (1.24%) Hg (0.32%) I (1.15%) In (1.49%) Ir (1.21%) K (0.27%) La (0.93%) Li (2.36%) Mg (1.75%) Mn (1.73%) Mo (1.22%) N (1.61%) Na (1.62%) Nb (1.28%) Ni (1.57%) O (4.72%) Os (1.05%) P (1.93%) Pb (1.32%) Pd (1.42%) Pt (1.27%) Rb (1.21%) Re (1.01%) Rh (1.41%) Ru (1.28%) S (2.29%) Sb (1.57%) Sc (1.44%) Se (1.76%) Si (1.75%) Sn (1.62%) Sr (1.75%) Ta (1.25%) Tc (1.1%) Te (1.66%) Ti (1.88%) Tl (1.46%) V (1.45%) W (1.16%) Y (1.53%) Zn (1.58%) Zr (1.33%) |
| Number of Property Objects | 829,576 |
| Number of Configurations | 829,576 |
| Number of Atoms | 2,578,920 |
| Links |
https://ndownloader.figshare.com/files/29070555 https://doi.org/10.1103/PhysRevMaterials.7.044603 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Property Objects | Too many to display |
| ColabFit ID | DS_e471qdt7c6db_0 |
| Files | colabfitspec.json |
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