(03) DFT-Relaxed SCIGEN Materials

A collection of 24,742 materials successfully converged from DFT relaxation runs (out of 26,000 candidates).Each material folder includes:POSCAR: structure before DFT relaxationCONTCAR: structure after relaxationoutput.dat: summary of DFT results, including E_start/atom, E_final/atom, E_diff/atom, E_conv, F_max (eV/Å), N_step, d_latt (Å), and d_xyz (Å)Supplementary database tables (.csv) are also provided.Material IDs follow the lattice abbreviations in (01).Triangular: triHoneycomb: honKagome: kagSquare: sqrElongated triangular: eltSnub square: snsTruncated square: tsqSmall rhombitrihexagonal: srhSnub hexagonal: snhTruncated hexagonal: trhLieb: lieb