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Re: [abinit-forum] Problems decoding ICSD crystal 31860


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  • From: Gian-Marco Rignanese <rignanese@pcpm.ucl.ac.be>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Problems decoding ICSD crystal 31860
  • Date: Wed, 16 Nov 2005 21:34:15 +0100

Dear Steven,

I apologize for my partly incorrect answer... Following Razvan suggestion (who is THE expert since he coded the symmetries), I checked that with "spgaxor 4" (as you had done in the beginning) everything works fine.

Dear Katalin,

for your information, the number of equivalent positions for the various atoms is different. From the table, we can see that Pb, Bi, and Cl occupy 4c sites (4 equivalent positions) while O is on a 8e Wyckoff site (8 equivalent positions). Hence, despite the number of independent atoms is 4, the unit cell contains 4+4+4+8=20 atoms (which is indeed a multiple of 5).

Best regards,

Gian-Marco.



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