[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


Hello,
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.

-- 
Regards
Reshma Jose
Senior Research Scholar,
c/o Prof. Gopalan Rajaraman
Department of Chemistry,
IIT-Bombay, Powai,
Mumbai 400076
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