Quantum ESPRESSO no-spin SCF calculations dataset (SSSP, K-index)

The converged k-point mesh for 17,757 MC3D structures, measured with Quantum ESPRESSO pw.x self-consistent field calculations over a k-mesh sweep. One row per structure: the coarsest mesh meeting the tightest convergence tolerance in the sweep. No spin polarisation, SSSP PBEsol pseudopotentials, and every mesh unshifted and therefore Γ-inclusive.

The k_index column is a rung on an ordered ladder of the meshes each structure admits.