I want to find the Diffusion coefficient of one metal into another, i realize it is is the slope of msd vs time graph but is that coefficient is the self diffusion coefficient or Diffusion Coefficient of the metal into a metal
The Einstein formula (a relation between MSD and self-diffusion coefficient) has nothing to do with the diffusion in metals.
But if following your question, you certainly can "generate" something. Another thing is physics behind the generated data.
Yes, you can - see the link below.
https://lammps.sandia.gov/doc/compute_msd.html
Although you may want to verify the results with other techniques, e.g DFT-NEB, experimental results etc.
See the discussion from https://www.researchgate.net/post/How_is_diffusion_coefficient_from_MSD_values_obtained_from_LAMMPS_is_calculated
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