Hi,
Absolutely! We just need to mark carefully that atomic positions were optimised, and cell constants were not.
Something along the lines:
loop_ _tcod_optimisation_id _tcod_optimisation_parameter _tcod_optimisation_flag 1 cell_constants no 2 atomic_coordinates yes 3 thermal_displacements no # Most probably 'no' for current # computations, but 'yes' may become common # in the future
OK?
More ideally, I think that the whole DFT instruction file should be provided inside of the CIF. As you know, IUCr is now asking for such refinement instruction details in the following way with a tag :
_iucr_refine_instructions_details ; insert here the SHELX .ins or .res file or etc (Rietveld entry file for powders) ;
We could have some specific TCOD tag :
_tcod_optimization_instructions_details ; insert here the VASP/WIEN2K/CASTEP/... entry file ;
Of course the software name and the version should be given. This would allow for some reproducibility test and for example test files. The fact that cell parameters are optimized or not (and other details) will appear there.
Best,
Armel
PS - Crystallography (apples) is >100 years old and now some are considering it as a technic rather than a science. Quantum Mechanics (bananas) is almost as old but quite younger in its applications for optimizing/predicting/... matter, so it needs maybe 100 more years before to be called a technic too ;-). TCOD may participate to some acceleration in the progress by allowing access to the complete datafiles.