Hello,
I’m trying to figure out if it’s possible to retain the anisotropic displacement parameters of atoms whilst also accounting for symmetry and saving as a cif. I can generate a unit cell with ADPs but trying to use CifWriter with symprec the resulting strucutre with symmetry elements loses the ADP information.
Create the Pymatgen ThermalDisplacementMatrices object
tdm = ThermalDisplacementMatrices(
thermal_displacement_matrix_cart=thermal_displacement_matrix_cart,
structure=structure,
temperature=300
)
tdm.write_cif(‘test1.cif’) # Unit cell with ADPs
Add ADPs to the structure as site properties (Ucif format)
structure_with_adps = tdm.to_structure_with_site_properties_Ucif()
CifWriter(structure_with_adps, symprec=1e-5, write_site_properties=True).write_file(‘test2.cif’) #Symmetrised cell lost ADPs
I realise what I’m trying may not be the best treatment for the ADPs may not be the best but was wondering if im missing something obvious.
Many thanks