Prefix: Tl6SI4

Directory structure:
============================================================

structures/        -- Crystal structure files (POSCAR)
relaxation/        -- Relaxation data and figures
harmonic/          -- Phonon dispersion, DOS, thermodynamic properties
gruneisen/         -- Gruneisen parameter data and figures
force_constants/   -- Force constant XML files and plots
                      (FC2.xml, FC3_fd.xml, FC3_lasso.xml, FCs_high.xml)
lasso_cv/          -- LASSO cross-validation scores and figures
kappa/             -- Thermal conductivity results
  3ph_fd/          -- 3-phonon scattering, finite displacement FC3
  3ph_lasso/       -- 3-phonon scattering, LASSO FC3
  scph/            -- SCPH renormalized phonons
  4ph/             -- 4-phonon scattering
  scph_4ph/        -- SCPH + 4-phonon scattering
  (each with subdirs per k-mesh density, e.g., NxNxN/)
scph/              -- SCPH phonon band data and figures
summary/           -- Aggregated result figures and metadata
alamode/           -- ALAMODE input files (suggest/optimize/LASSO)
                      suggest_fc2.in, suggest_fc3.in, fc2.in, fc3.in, etc.
                      (suggest_fc2_sc-NxNxN.in etc. if larger supercell used)
vasp/              -- VASP input files (INCAR, KPOINTS) for relax/nac/force
                      INCAR-relax-full, INCAR-relax-freeze, KPOINTS-relax,
                      INCAR-nac, KPOINTS-nac, INCAR-force, KPOINTS-force
                      (INCAR-force-sc_NxNxN etc. if larger supercell used)
