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how to import Materials to RASPA2 #50

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assoua opened this issue Aug 31, 2019 · 4 comments
Open

how to import Materials to RASPA2 #50

assoua opened this issue Aug 31, 2019 · 4 comments

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@assoua
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assoua commented Aug 31, 2019

Hello,
I use RASPA2 for simulations of hydrogen adsorption by MOFs.I wanted to use some MOFs like IRMOF-20, SNU-70, UMCM-9, NU-100, MOF-74, HKUST-1, and many others. My concern is that these materials are not in the cif file of RASPA2. How can I do ?
My regards!
 

@Zhaoli2042
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I guess you can find these cif files somewhere else, like CCDC database...

@assoua
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assoua commented Sep 3, 2019

Thank you for your guidance. how should I proceed to get these cif files.

@Zhaoli2042
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After you perform a search on CCDC, you will see a download button where you can get the CIF file of that structure.

@assoua
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assoua commented Sep 10, 2019

Thank you for your kind attention.
my greetings

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