The archive contains experimental source files together with inputs and outputs of DFT calculations using the Quantum Espresso (QE) distribution including the GIPAW code and the ELK code. It also contains muSR, NMR and bulk magnetic measurement data files.
 

CONTENT FOLDER TREE:

archive
│
├── DFT_muon --> Muon site calculations with DFT+U using QE for site 1 to 5 in MnBi2Te4
│     ├──1    --> contains DFT supercell input/output + folder 'hf' for spin density calc.
│     ├──2    -->  """
│     ├──3    -->  """
│     ├──4    -->  """
│     ├──5    -->  """
│     ├──NEB  --> contains NEB calculation with folders '4_1_4_2', '1_4_2' and '3_5' paths.
│     ├── Site_mixing --> Muon sites above considering effects of Mn  at 6c or 3a site
│             ├──1  --> contains DFT input/output and folder 'hf_*' for spin density calc.
│             ├──2  -->  """
│             ├──3  -->  """
│             ├──5  -->  """
│ 
├── DFT_Mn-hyperfine --> hyperfine calculations at Mn site with ELK and QE- GIPAW
│        ├──elk     --> contains DFT supercell input/output + folder 'hf' for spin density calc.
│        │   ├──MBT --> contains elk input and outputs for MnBi2Te4
│        │   ├──MST --> contains elk input and outputs for MnSb2Te4
│        │   ├──MST_SOC -> """ + SOC
│        │ 
│        ├──gipaw
│              ├──MBT --> contains folder labelled 1 to 100 for site-mixing configuration calcs.
│              ├──MST -->        """
│
├── DFT_relax_primcell --> contains DFT structural relations IO at the primitive cell
│
│
├── Experiment
│     ├──muSR --> muon experiment fit files and a README.txt that explains the content
│     ├──NMR  --> NMR experiment text files for the different samples data 
│     ├──Magn --> Bulk magnetic measurement files contained in an excel file.        
│
│
├── pseudo --> contains pseudo .UPF files used for QE calc.