From andrius.merkys at gmail.com Wed Jul 29 16:16:59 2020 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Wed, 29 Jul 2020 16:16:59 +0300 Subject: [Cod-bugs] Crystal structures from Wang et al. 2016 in the Crystallography Open Database Message-ID: <5a1fb894-ffda-af43-53b4-21fa225c1881@gmail.com> 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. From andrius.merkys at gmail.com Thu Jul 30 10:53:37 2020 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Thu, 30 Jul 2020 10:53:37 +0300 Subject: [Cod-bugs] Crystal structures from Wang et al. 2016 in the Crystallography Open Database In-Reply-To: References: <5a1fb894-ffda-af43-53b4-21fa225c1881@gmail.com> Message-ID: <64306771-2aa9-ec25-fd4f-34143a442c59@gmail.com> 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 > 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.