[Cod-bugs] Fwd: Invalid CIFs for LiNbO3

Antanas Vaitkus antanas.vaitkus90 at gmail.com
Wed Jul 19 11:49:15 EEST 2017

---------- Forwarded message ----------
From: David Palmer <david at crystalmaker.com>
Date: 2017-07-19 11:39 GMT+03:00
Subject: Re: [Cod-bugs] Invalid CIFs for LiNbO3
To: Antanas Vaitkus <antanas.vaitkus90 at gmail.com>

Dear Antanas,

Thanks for your prompt help - much appreciated!
Best wishes,


On 18 Jul, 2017, at 18:30, Antanas Vaitkus <antanas.vaitkus90 at gmail.com>

Dear David Palmer,

thank you for notifying us of this issue. I have updated the symmetry
information in entries 2101175-2101185
(entry 2101175 had the same problem as well). The issue seems to have
originated upstream in the
supplementary material of the original publication. Most likely the files
were ingested into the database in
the early days of the COD before the rigorous automated checks were
implemented. Currently, all newly
added structures are required to have the symmetry operation loop.

There might still be some files that are missing the symmetry operation
information, but these will be located and
tended to once enough resources can be allocated towards this task.

Please let us know if you spot any more inconsistencies in the COD.

Dr David C Palmer, Managing Director
CrystalMaker Software Ltd
Centre for Innovation & Enterprise
Oxford University Begbroke Science Park
Woodstock Road, Begbroke, Oxfordshire, OX5 1PF, UK

Voice:   +44 1865-854804 <+44%201865%20854804>
Fax:     +44 1865-854805 <+44%201865%20854805>
Website: http://www.crystalmaker.com

CrystalMaker Software Ltd is a pioneer in interactive scientific multimedia
and learning technologies. We specialize in advanced visualization of
crystal structures and their diffraction patterns.

Company registered in England, no. 4824441

Antanas Vaitkus,
PhD student at Vilnius University Institute of Biotechnology,
room V325, SaulÄ—tekio al. 7,
LT-10257 Vilnius, Lithuania
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