Could someone help me, I have a cif file and I want to perform electronic structure calculations in abinit or qe, however, when viewing the cif file, it presents several identical structures spliced together, and with many hydrogen atoms (I'm not sure if it's hydrogen), Could someone help me or guide me on how to clearly see that structure. Thanks in advance
Many software can visualize cif file. I think the VESTA (https://jp-minerals.org/vesta/en/) is suitable for visualizing the cif file.
Then, you can check if there are some atoms having less than lower than 1.0 of occupancy (in case of the structure has low crystallinity). In VESTA, we can detect them by non-full colored atoms (half or quarter or others depending on the occupancy). For electronic structure calculation, you need to fix the low occupancy atoms. If you can provide the cif file, I can help to fix the structure using VESTA.
I am not sure that hydrogen can be detected in XRD. Thus, I don't have any suggestions about it.
Best regards,
If you open the cif file with the Mercury or OLEX2 program, you can see the details.
You can use
-VESTA
-Avogadro
-Diamond(Crystal and Molecular Structure Visualization)
-CrystalMaker
>> there is an option to present the symbols on each atom.
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