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numat / RASPA2

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https://github.com/iraspa/RASPA2
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MIL-100 and MIL-101 cif with symmetry #25

Open lorenzo91 opened 7 years ago

lorenzo91 commented 7 years ago

Dear all Where cn I find cif files for MIL-100 and MIL-101 with symmetry?? Thanks a lot Dearly lorenzo

patrickfuller commented 7 years ago

Hi Lorenzo,

Have you tried the CCDC? https://www.ccdc.cam.ac.uk/structures-beta/Search?Compound=mil-100

Pat

lorenzo91 commented 7 years ago

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.

patrickfuller commented 7 years ago

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.

  1. From the P1 file, you can use the atom labels to re-pack the CIF into a minimal structure.
  2. 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

shaochenzhang commented 5 years ago

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?