README.md

Electric field in [Mn₁₂-C₆H₄F] SMM crystal

Program src/CrystalField.f90 to calculate electric field in the Mn₁₂-C₆H₄F crystal with crystal parameters from The crystal field data are in EField.dat file.

Figure. Electric field in Mn₁₂-C₆H₄F crystal. The upper part of the figure shows the crystal schematically with blue dots as [Mn12]^-, and red dots as positively charged counterions. Mn atoms are purple balls. Oxygen and carbon atoms are at vertices of red and grey bars, hydrogen and fluorine atoms are at the open ends of white and green bars. Four water molecules are shown as blue-white sticks. Four carboxylate groups O₂C-C₆H₄F in front and four at the rare of the molecule are removed for clarity.
For more details see

Explanation of calculations is in the