Re: [Ifeffit] Problem with cif files using Larch

Hi, Thank you for your answer. I deleted Ni and Mn alternately, but it didn't work. I obtained a new one from ICSD, and it is working fine. I have attached it. Having atoms in the same position was not a problem with other CIF files, like the FMN attached one. I am fitting now, but I was concerned about it. Thank you again for your help. Best regards. (^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=) Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal@shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates ¯\_(ツ)_/¯¯\_(ツ)_/¯ Who is John Galt? ¯\_(ツ)_/¯¯\_(ツ)_/¯ On Thu, Feb 15, 2024 at 4:03 PM 정은석 wrote:

The site in Mn and Ni in cif is same. It makes your problem. Make only Mn in cif. I mean that Mn instead of Ni is located. And run feff. You can get the path related with Mn. After that, Make another structure in same cif, Ni instead of Mn. You can get the path of Ni. Then, use them

2024년 2월 15일 (목) 오후 3:36, Otal Eugenio 님이 작성:

...

Dear all. I am trying to generate the path for fitting Mn and Ni K edge at LiMn1.5Ni0.5O2 using cif files from ICSD. I receive this error:

*Elements: ['Li', 'Mn', 'Ni', 'O']Sites: [2.08337619 6.16682619 6.08352381] Li:0.980Traceback (most recent calls last): File "C:\Users\Me\xraylarch_2023_10\Lib\site-packages\larch\wxlib\cif_browser.py", line 447, in onShowCIF sites = ['%d' % (i+1) for i in range(len(sites))] ^^^^^^^^^^TypeError: object of type 'PeriodicSite' has no len()*

I also attached the cif.

Any hint to go forward?

Best regards.

(^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)

Eugenio H. OTAL Assistant Professor Dept. of Materials Chemistry Shinshu University 4-17-1 Wakasato, Nagano 380-8553, JAPAN eugenio_otal@shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates

¯\_(ツ)_/¯¯\_(ツ)_/¯

Who is John Galt?

¯\_(ツ)_/¯¯\_(ツ)_/¯

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