Hello,
I want to build a tobermorite crystal structure from this paper:http://onlinelibrary.wiley.com/doi/10.1111/j.1551-2916.2005.00116.x/epdf and from this .CIF file: http://rruff.geo.arizona.edu/AMS/result.php in VNL 2015.1. But it's showing me error saying: "CIF files with unique axis C for monoclinic lattices are not supported."
Can anyone help me? The .CIF file is attached. I will appreciate any help from VNL community.
You can try this fix. Open your file in avogadro. save it in .xyz coordinates . then open xyz file in VNL and add the unit cell according to your specification
Hi Baig, how are you doing :). Your link for the cif produces null, I find a couple from the same authors here: http://rruff.geo.arizona.edu/AMS/minerals/Tobermorite . Anyway, I would suggest you to try the fantastic tool cif2cell: https://sourceforge.net/projects/cif2cell/ . I tried one of the above cif files, and it works (but one has to take care of the water molecules manually).
Dear Abrar Vaia,
Thank you for replying. The unique C-axis defined in VNL is actually b-axis in the CIF file. I corrected that and it is working now. The problem with VNL is, it does not recognize water. So, I moved to VESTA instead because I need to cleave the crystal and for that I need to keep track of the IDs of the water molecules. However, I will try to implement the tool you gave me in the link.
Thank you!
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