[CP2K-user] How to obtain the unit cell of hexagonally repeating MOF

Reshma Jose reshma... at gmail.com
Tue Feb 19 09:16:59 UTC 2019

Can anyone tell me how to get the repeating unit of a hexagonally repeating
MOF using molden.  I wanted to get the a,b,c parameters of the simplest
repeating unit and do calculation in CP2k. Is there any software to
generate the repeating unit.
I am attaching the structure below.

Reshma Jose
Senior Research Scholar,
c/o Prof. Gopalan Rajaraman
Department of Chemistry,
IIT-Bombay, Powai,
Mumbai 400076
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190219/f69e5871/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Hexacell-MOF.jpg
Type: image/jpeg
Size: 113787 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190219/f69e5871/attachment.jpg>

More information about the CP2K-user mailing list