Thanks Lyudmila
I checked output of nn program. It looks like ok. But when I visualize it
in XCrysden it looks strange. Can you see once the attached struct file in
your XCrysden environment?


On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva <> wrote:

> 02.12.2015 11:20, Dr. K. C. Bhamu wrote:
>> The Sc atom should be bonded only with O but when I see by repetition of
>> unit cell in X and Y-direction I saw that Sc atom is also bonded by
>> surrounding Sc. So it make me in doubt that whether the structure is
>> fine or there is any mistake in strut file.
> When you start working with unknown compound you are to find structural
> parameters, and, among others, there should be information on environment
> of all atoms and distances to neighbors. You should compare this with the
> output of program nn.
> The environments should be the same, the distances should be rather close.
> Best wishes
>   Lyudmila Dobysheva
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