These files represent the output files of calculations which contributed towards the publication 'The Origin of Uniaxial Negative Thermal Expansion in Layered Perovskites' by Chris Ablitt et al. DFT c
The conventional unit cell of LiNbO3 relaxed using DFT with the PBEsol and HSE06 functional and a X- and a Y-type domain wall cell relaxed using the PBEsol functional. Zipped folders contain relaxed
