The folders contain the following files:

1) "1_SMLC_RM1": 
the SMLC/RM1 optimized Cartesian coordinates for model and binuclear Ln(III) complexes in the "xyz" format;
the example input file for MOPAC program.

3) "2_VASP_DFT_unit_cell": 
the example POSCAR, POTCAR, INCAR, and KPOINTS input files for VASP program; 
the CONTCAR and OUTCAR files of the unit cell optimization studies in VASP program.

4) "3_MD_VASP": 
the example POSCAR, INCAR, KPOINTS input files for MD runs in VASP program; 
the CONTCAR, XDATCAR and OUTCAR files after MD runs in VASP at several temperatures (350 and 370K). 

5) "4_MD_LAMMPS": 
the XDATCAR files, the average bond lengths and energy values for the last runs of MD calculations in LAMMPS program.