[Cod-bugs] Crystal structures from Wang et al. 2016 in the Crystallography Open Database

[Andrius Merkys]

Hi Zhenbin,

Thanks a lot for prompt reply. I have added indication to the COD
entries 4002764-4002816 showing that they are either theoretical of
DFT-optimized, as per the COD policy.

Best wishes,
Andrius

On 2020-07-29 19:52, Cong Guo wrote:
> Hi Andrius,
> 
> Thanks for your email. The five crystal structures provided in SI of my
> CM paper are the most promising candidates for narrow-band emission (the
> topic of this work).
>  
> The 53 deposited structures refer to compositions reported in Table 1 +
> Table 2 + Table S1. (there are some overlaps in Table 1 and Table 2)
> Among the 53 structures, if I remember correctly, 8 are experimental
> (you may check Table 1) and 45 are theoretically predicted. 
> The 8 experimental structures are optimized using DFT. 
> 
> At that time (when I deposited the structures), I did not know the
> Theoretical Crystallography Open Database. 
> 
> Hopefully, this make you clear. 
> 
> Best,
> Zhenbin
> 
> 
> 
> On Wed, Jul 29, 2020 at 3:17 PM Andrius Merkys <andrius.merkys at gmail.com
> <mailto:andrius.merkys at gmail.com>> wrote:
> 
>     Dear Zhenbin Wang,
> 
>     While curating the crystal structures deposited in the Crystallography
>     Open Database (COD), I have noticed there 53 crystal structures
>     associated with Wang et al. 2016 (doi:10.1021/acs.chemmater.6b01496).
>     Assigned COD IDs for these files are 4002764-4002816. However,
>     supplementary information ZIP of this publication seems to contain only
>     5 of these 53 crystal structures:
> 
>     COD ID,CIF file name in the supplement
>     4002783,BaLiAl3N4.cif
>     4002775,CaLiAl3N4.cif
>     4002784,SrLiAl3N4-spacegroup-I4_1:a.cif
>     4002785,SrLiAl3N4-spacegroup-P-1.cif
>     4002816,SrMg3SiN4.cif
> 
>     Could you please detail the source of the rest 48 crystal structures
>     associated with this publication? Moreover, am I right to assume that
>     all structures associated with this publication are theoretically
>     computed? If so, Theoretical Crystallography Open Database (TCOD,
>     https://www.crystallography.net/tcod/) is more appropriate database for
>     them, as the COD is intended for experimentally determined crystal
>     structures.
> 
>     Thank you very much for your contribution to the COD.
> 
>     Best regards,
>     Andrius
> 

-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.