Purely calculated structural data in CIF

[Mike Hoyland]

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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