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Purely calculated structural data in CIF

• To: [email protected]
• Subject: Purely calculated structural data in CIF
• From: Mike Hoyland via coreDMG <[email protected]>
• Date: Thu, 24 Feb 2022 17:03:10 +0000
• Cc: Mike Hoyland <[email protected]>

Dear All,

We are currently working on improving the checkCIF handling of powder diffraction CIFs, and have coincidentally fallen across an issue with handling purely calculated structural data, e.g. by DFT calculation. So far we have relied on finding the use of "DFT" within various datanames, e.g.

_computing_structure_solution
_diffrn_measurement_device_type

There is no guarantee of course that it would be present in this form.

Therefore, I would like to ask if anyone has any thoughts about how we would be able to simply identify or mark a particular structural datablock as containing calculated rather than experimental data.

With thanks for any thoughts or suggestions,

Mike Hoyland
Systems Developer
IUCr, Chester

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