Calculations of the thermal conductivity of TiSe2 from first-principles

-Data were generetaed from February to September 2023._ -vcab_single,xml and kTsweek.xml are the input files for VCAbuilder and kTsweep, executables of the almaBTE package. The folder 'TiSe2' contains the force constants computed with DFT and other files necessary to run the calculations. File of the type of TiSe2_25_25_1_200_200.Tsweep are the output of kTsweep._ -Data were generetaed as detailed in the related article._ -Files can be opened and read with a simple text editor. The almaBTE code (freely available at https://almabte.bitbucket.io/) is needed to carry out the thermal conductivity calcualtions._