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#############################From Symmetry to Stability: Structural and Electronic Transformation in Cs2KInI6############################# ########################################################################################################################################## #####################Mohammad Bakhsh, Victor Trinquet, Rogério Almeida Gouvêa, Gian-Marco Rignanese, and Samuel Poncé#####################

Description of Archived Data Directories

Note: Each structure directory is labeled according to its ID as given in Table S1 & S2.

#(1) structures: This directory contains CIF files for 48 structures, each stored in its own subdirectory.

#(2) phonon: This directory contains two subdirectories: phonon_mace and phonon_dfpt. phonon_mace: Contains phonon calculations for 48 structures given in Table S1 & S2, computed using machine-learning interatomic potentials (MACE) via the VibroML workflow. Each structure directory includes: job.sh (job submission script), CIF file (input structure) and an output directory containing files generated by VibroML. phonon_dfpt: Contains phonon calculations for 17 structures computed using Density Functional Perturbation theory (DFPT). Each structure directory includes input and output files such as: ph.in, ph.out (or ph_1.out, ph_2.out in cases where calculations were restarted due to time limits with recovery enabled), q2r.in, q2r.out matdyn.in, matdyn.out (splitted into matdyn1 and matdyn2 files corresponding to different segments of the high-symmetry path), matdyn_dos.in, matdyn_dos.out, Phonon eigenvalues (frequencies) and eigenvectors (atomic displacements) are provided in files named: Cs2KInI6.frq.gp, Cs2KInI6.disp, the phonon density of states is provided as: Cs2KInI6.dos.

#(3) electronic_bands: This directory contains electronic band structure and density of states calculations for five structures provided in the main manuscript and supplementary information. The electronic band structures are done with PBE, PBE+SOC and HSE+SOC (where computationally feasible). Each structure directory includes the corresponding input and output files.

#(4) total_e: This directory contains the total energy calculations of 48 structures listed in Table S1 & S2. The input and output files for each structure in its directory is provided as pwscf.in and pwscf.out.

#(5) ehull: This directory contains the CIF files of the stable decomposition products of Cs2KInI6 identified from the Materials Project database, together with their total-energy calculations. For each compound, the corresponding input (pwscf.in) and output (pwscf.out) files are provided in subdirectories labelled by their names. This directory also includes two Excel files: (i) "phase_diagram_data.xlsx", which contains the total energies of the decomposition products and the Cs2KInI6 phases; (ii) "ehull_values.xlsx", which contains the calculated energies above the convex hull. A Python script used to calculate the energy above the convex hull is also provided.

#(6) pseudo_potentials: This directory contains the pseudo_potentials used in all computations.