Fig_1_raw_data.zip contains co-ordinates of all calculated points on Figure 1. 

Columns are:

1. lattice parameter celldm(1) in Bohr
2. calculated total energy in Rydberg
3. volume per formula unit, derived from celldm(1)

Fig_1_X_PWSCF_inputs.zip contains all input files used to calculate the above data for structure X (X = zincblende, NaCl, NiAs)

Calculations were performed with the Quantum Espresso (aka PWSCF) code. Please see the documentation of this code for explanation ofthe parameters, plus citations in the article to the publications of the authors of the code.