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kumagai-group / oxygen_vacancies_db

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Regarding the periodicity in the vesta file #1

Open MrMu666 opened 8 months ago

MrMu666 commented 8 months ago

In "oxygen_vacancies_db_data" folder, the vesta files(such as "Ag2BiO3_Va_O1_0.vesta") do not appear to contain the correct periodic boundary data, and the atomic clusters are isolated from each other after conversion to cif files. May I ask why this is so? Snipaste_2024-03-25_19-43-57

yuuukuma commented 8 months ago

To emphasize the local structure, only the neighboring atoms are depicted. If you want to draw all the atoms, you can use the CONTCAR-finish.

MrMu666 commented 8 months ago

To emphasize the local structure, only the neighboring atoms are depicted. If you want to draw all the atoms, you can use the CONTCAR-finish.

Thank you very much for your guidance! Also, does the number of the O-atom in the "cell_info.txt" file correspond to the number of the O-oxygen space in the "charge0.csv"?

yuuukuma commented 8 months ago

Yes. the site number is consistent between cell_info.txt and charge?.csv files.