Summary of published diffusion data for Li7TaO6:

First-principles molecular dynamics simulations were performed at 500, 600, 750, and 1000 K, and run with AiiDA.
An AiiDA export file (tantalate.aiida) contains the simulations and provenance of the results.
The group 'concatenated_trajectories' contains the resulting trajectories at each temperature.
The group 'diffusion_coefficients' contains diffusion coefficients and mean-square displacements calculated from the trajectories.
The group 'starting_structures' contains the supercell used to start all molecular-dynamics simulations

The polarizable force-field simulations were run without AiiDA, with the full protocol described in the article:
1) NPT (actually NPH + thermo) -> to get equilibrium volume
2) NVT-NVE -> NVT for thermalization, then NVE for diffusion coeff.

We report for every run, inside the corresponding folder:

- input : the LAMMPS input file
- data.lammps : the starting configuration and the geometry needed by LAMMPS
- log.lammps : the LAMMPS output file
- other : files produced during the run, e.g. the trajectories in xyz format, whose details can be recovered from the LAMMPS input file

Path to the NPT simulations: npt_${temp}K,

Path of the NVT-NVE simulations: nvt_then_nve_${temp}K,

where ${temp} is the target temperature of the simulation.