I'm using Quantum espresso to calculate the band/electronic structure and so on, while I'd tried VNL (virtual Nano Lab) to use it database to get SCF … , I faced some errors in running , so I decided to make them by PWgui, but I cant find appropriate atomic coordination for unit cell anatase.
Can anyone interduce any source (website, book, …) for these coordination and other needed data?
appreciate
You can use AMCSD database to get the CIF file http://rruff.geo.arizona.edu/AMS/minerals/Anatase
(Also, AMC file gives you the unit cell parameters, the angels, space group and initial coordinates for Ti and O that you need to make the unit cell)
You can use VESTA to open the CIF file, export the structure coordinates as a XYZ file.
Narges Masoumi
مرسی از لطفتون
داده ها رو گرفتم ازش
Fabian Dietrich thanks for your attention
Dear Mohammad Amin Taremi
Please read the link below
http://www.galleries.com/Anatase
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