In this folder:

- STRUCTURES contains:
  - SNAPSHOT_STRUCTURES: the structures of the snapshots chosen for the static calculations, reported as they are (in the UNRELAXED folder the input files for geometry optimization with pw.x are reported) and after geometry optimization (in the RELAXED folder the relaxed cell and internal positions are reported).
  - GLOBAL_MINIMUM_STRUCTURE: the geometry-optimized structure from Ref. [78] (see README in this folder).


- ENERGY-VOLUME-RESULTS contains:
  - WITH_INTERNAL_RELAXATION: the results from the Murnaghan fit for the 9 snapshots relaxed, and the global minimum structure relaxed; each point is calculated by letting the internal coordinates (i.e., the atomic positions) free to relax. Each file 'murn..dat' contains the output from the post-processing code 'ev.x' of the Quantum Espresso distribution, so each line is: Volume(a.u.), Energy_calculated (Ry), Energy_fit (Ry), Energy_difference (Ry), Pressure (GPa), Enthalpy (Ry).
  - WITHOUT_INTERNAL_RELAXATION: same as above, but only for the global minimum structure relaxed, and each point is now calculated by fixing the internal coordinates (i.e., the atomic positions).

- STRESS-STRAIN-RESULTS contains the files 'sigma_x_D$i_SNAP$j.dat'. Each file contains, for each relaxed snapshot $j, the 6 components of the Voigt stress vector (in GPa) obtained by straining the cell with a Voigt strain with non-zero $i-th component, and all the other components null. Each line of the file is a different value of the adimensional parameter 'x' for the strain on $i, and the colums are organized so that, e.g., 'sigma_x_D3_SNAP6.dat' contains:  #epsilon_3   #volume   #sigma_1   #sigma_2   #sigma_3   #sigma_4   #sigma_5   #sigma_6 for the snapshot 6.