# DFT Dataset for &ldquo;Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li<sub>6</sub>PS<sub>5</sub>X Argyrodites&rdquo;

This dataset contains inputs and outputs for AIMD simulations of Li<sub>6</sub>PS<sub>5</sub>X (X=I, Cl) argyrodites, as described in the article &lqduo;Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li<sub>6</sub>PS<sub>5</sub>X Argyrodites&rdquo; (doi:[10.1021/acs.chemmater.0c03738](https://doi.org/10.1021/acs.chemmater.0c03738).

The subsequent analysis of the DFT data contained in this dataset is published as Data Analysis for &lqduo;Mechanistic Origin of Superionic Lithium Diffusion in Anion-Disordered Li6PS5X Argyrodites&rdquo; https://github.com/bjmorgan/data_argyrodite_disorder doi:[10.5281/zenodo.4338578](https://doi.org/10.5281/zenodo.4338578).

All simulations were run using [VASP](https://www.vasp.at).

## Contents

.
├── Li6PS5Cl
│   ├── from_materials_project
│   ├── 0p
│   │   ├── equil_run_1
│   │   ├── equil_run_2
│   │   ├── run1
│   │   ├── run2
│   │   ├── run3
│   │   ├── run4
│   │   └── run5
│   ├── 50p
│   │   ├── equil_run_2
│   │   ├── run1
│   │   ├── run2
│   │   ├── run3
│   │   ├── run4
│   │   ├── run5
│   │   └── run6
│   └── 100p
│       ├── equil_run_1
│       ├── equil_run_2
│       ├── run1
│       ├── run2
│       ├── run3
│       ├── run4
│       ├── run5
│       └── run6
└── Li6PS5I
    ├── from_materials_project
    ├── 0p
    │   ├── equil_run_1
    │   ├── equil_run_2
    │   ├── run1
    │   ├── run2
    │   ├── run3
    │   ├── run4
    │   ├── run5
    │   └── run6
    ├── 50p
    │   ├── equil_run_1
    │   ├── equil_run_2
    │   ├── run1
    │   ├── run2
    │   ├── run3
    │   ├── run4
    │   ├── run5
    │   ├── run6
    │   └── run7
    └── 100p
        ├── equil_run_1
        ├── equil_run_2
        ├── run1
        ├── run2
        ├── run3
        ├── run4
        ├── run5
        ├── run6
        └── run7

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 preceeding run, 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 &lqduo;frame&rqduo; numbers for the configurations in `actual_XDATCAR.gz` and `inherent_XDATCAR.gz`.