DFT Dataset for "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites"

This dataset contains inputs and outputs for AIMD simulations of Li6PS5X (X=I, Cl) argyrodites, as described in the article "Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites" DOI:10.1021/acs.chemmater.0c03738

The dataset includes VASP (https://www.vasp.at) inputs and outputs for the full set of AIMD simulations, and for the calculation of "inherent structure trajectories" from the raw simulation trajectories.

Every `runN` directory contains:

- `INCAR`: VASP calculation settings.
- `KPOINTS`: VASP k-points settings.
- `POSCAR`: Starting structure for this MD run. For runN with N>1, this is the final structure from the preceding run, i.e. runN-1.
- `CONTCAR`: The final structure from this MD run.
- `POTCAR.spec`: Specifies the pseudopotentials used.
- `vasprun.xml.gz`: Gzipped VASP `vasprun.xml` output file.
- `XDATCAR.gz`: Gzipped VASP MD trajectory, in `XDATCAR` format.
and a `quench` subdirectory.

The `quench` subdirectories contain a series of `config_XXXX` directories. Each of these uses the corresponding timestep from the parent MD run as a starting structure for a single point geometry optimisation to obtain the corresponding intrinsic structure. Every `quench` directory also contains:

- `actual_XDATCAR.gz`: Geometries from the actual MD simulation, in VASP XDATCAR format.
- `inherent_XDATCAR.gz`: Sequence of inherent structures obtained by optimising the structures in `actual_XDATCAR.gz`, in VASP XDATCAR format.
- `frame_numbers.gz`: A list of timestep, or "frame" numbers for the configurations in `actual_XDATCAR.gz` and `inherent_XDATCAR.gz`.