%0 Generic %A Jackson, Adam %A Skelton, Jonathan %A Hendon, Christopher %A Butler, Keith %A Walsh, Aron %D 2015 %T RVO supporting data %U https://figshare.com/articles/dataset/RVO_supporting_data/1468388 %R 10.6084/m9.figshare.1468388.v1 %2 https://ndownloader.figshare.com/files/3370055 %2 https://ndownloader.figshare.com/files/3370058 %2 https://ndownloader.figshare.com/files/3370061 %K zns %K pbs %K equation of state %K PbTe %K ZnTe %K CZTS %K kesterite %K optimization %K dft %K PBEsol %K HSE06 %K HSEsol %K HSEsol06 %K HKUST-1 %K HKUST1 %K Hybrid frameworks %K FHI-aims %K vasp %K Computational Chemistry %K Condensed Matter Physics %X

Supporting data for a novel optimisation approach, usind data from inexpensive exchange-correlation functionals to correct the volume estimates for more expensive methods. Output files and energy-volume data from density functional theory (DFT) calculations with VASP and FHI-aims quantum chemistry codes.

%I figshare