MIL-100 and MIL-101 cif with symmetry
lorenzo91 opened this issue · comments
Dear all
Where cn I find cif files for MIL-100 and MIL-101 with symmetry??
Thanks a lot
Dearly
lorenzo
Hi Lorenzo,
Have you tried the CCDC? https://www.ccdc.cam.ac.uk/structures-beta/Search?Compound=mil-100
Pat
Thanks Pat
But the cif are without hydrogen atoms.
I would know the cif provided by RASPA2 of MIL-100 and 101 with symmetry.
Thanks a lot.
I don't have access to the exact CIFs you're talking about, but there are a number of ways to generate what you need.
- From the P1 file, you can use the atom labels to re-pack the CIF into a minimal structure.
- From a CIF without hydrogen, you can add hydrogens.
Look into libraries like open babel for more functionality. There are also likely functions in CrystalMaker, Mercury, Avogadro, etc.
Hope this helps,
Pat
Dear all
Where cn I find cif files for MIL-100 and MIL-101 with symmetry??
Thanks a lot
Dearly
lorenzo
Did you find those files with charge and symmetry?