Fig_2_raw_data.zip contains co-ordinates of all calculated points on Figure 2. Columns are: 1. magnitude of k vector 2. calculated total energy in eV Fig_2_PWSCF_inputs.zip contains all input files used to calculate the above data 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.