The archive contains the input and output files to reproduce the first principles simulations performed to locate and characterize the muon sites in MnO, and to analyze muon diffusion with molecular dynamics simulations.

Labels for muon sites
---------------------

The muon sites are reported with labels from 1 to 4 using the following convention (positions given in reduced coordinates of the pseduo-cubic 2x2x2 supercell):

1. ~(0.19, 0.19, 0.19)
2. ~(0.19, 0.19, 0.31)
3. ~(0.31, 0.19, 0.31)
4. ~(0.31, 0.31, 0.31)

Structure of the archive
------------------------

The archive contains the following files:

.
├── ExperimentalData -> muSR experimental data files
├── LDA+U            -> Relaxed lattice, muon sites, NEB simulations (Quantum ESPRESSO v7.1 inputs and outputs, efficiency settings)
├── MD               -> Ab initio MD simulations performed with SIESTA 5.0.0-alpha (input and trajectories).
├── PBEsol+U+V       -> Relaxed lattice, muon sites (Quantum ESPRESSO v7.1 inputs and outputs, accuracy settings)
└── README.txt       -> this file.