This repository contains a selection of the structural data and DOS plots of the paper Missing theoretical evidence for conventional room temperature superconductivity in low enthalpy structures of carbonaceous sulfur hydrides. Please cite this paper if you use the data from this repository.
All structures that do not differ more than 20 meV per atom from the putative global minimum of a stochiometry are presented here.
The structure files are named using the following convention: {stochoimetry}_{number of local minimum}.in were 0 corresponds to the minimum with the lowest enthalpy.
The first comment line of each .in file contains the following data: The number of atoms, units of the file and the enthalpy of the structure in eV calculated with FHI-AIMS - an all electron DFT library. The data is separated by spaces. A detailed description of the .in file format can be found here.