Published 2026
| Version v1
Dataset
Open
Goldilocks Quantum ESPRESSO NSCF datasets: band gap and eigenvalues
Contributors
Project manager:
Project members:
- 1. UKRI STFC
Description
Non-self-consistent band-structure calculations for 19,405 MC3D structures: metallicity, band gap and Fermi energy per material, the primitive cell each was computed on, and the eigenvalues along the SeeKpath high-symmetry path. Every structure has all three. PBEsol, SSSP, no spin polarisation.
Files
README.md
Files
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