Category	Mark	Comments
Overall	6	Main pages easy to navigate with logical order, but navigation complicated by the use of the various sub pages. Not very logical in terms of table contents. A few minor typographical errors, with one (potentially) serious one on page 4 where the wrong space-group symbol is given in the text: after the 3rd bullet point, it should have read P 21/b 1 1. Blue text would have been best avoided: it looks as though it might be clickable when underlining is switched off. Tables didn't work well on narrower windows. Candidate stated at one point that the data was "more refineable"! A long report with many sub pages containing more detailed information on the refinement process. Probably too many graphs of the various refinement steps.
HTML	7	Generally very good, with large number of hyperlinks which all seem to work OK. 8-bit characters instead of ASCII used, presumably due to the software package chosen. Should have avoided supescript "o" for degree symbol (use "°" = ° instead). A few broken links due to use of round brackets "()" in filenames, e.g. use of "1dataA_O(1).htm" on first page.
Results A	6	Model should not have included individual B values, let alone anisotropic values at 5 K. Some confusion generally re refinement of temperature factors. No separate table of final parameters given, or of geometric parameters. Insufficient R-factors provided.
Results B	13.5	As stated above, anisotropic thermal displacement parameters are not appropriate for a sample at 5 . Candidate has appreciated the problem of refining the crystal structure with non-standard space-group setting and non-standard axes too! The unit cell angle should have converged back to ca. 90° for the wrong distortion of the unit cell. No separate table of final parameters given, though some geometric information in conclusions. Again, insufficient R-factors provided.
Tables	11	Tables of final parameters would have been better, with discussion of refinement strategy put in the body of the text. Various R-factors as a function of refinment cycle not really necessary. Otherwise OK. No need to provide table of background parameters. Esd values missing on instrumental peak-width parameters. Tables could have been given better captions. Tables could have been laid out better.
Figures	12	Better figure captions needed to explain meaning of the symbols used in the plot (even if they are standard for the expert): they are given in a subpage at one point, but this can be missed and is not necessarily the first time that the reader sees a Rietveld plot file. Less values should be tabulated on the y axis. Buttons are OK as JPG images, but line diagrams should be done as GIF.
CIF	6.5	Very extensive file provided, but missing the odd apostrophe, and some spurious information is given (e.g. X-ray dispersion values although the data was obtained by neutron diffraction, and source is given as synchrotron). Candidate should have provided less information (as hinted at in the instructions). Very bad CIF loop for atomic parameters, etc., with many values missing. Commas used incorrectly to separate items.
Finale	6.5	Correct overall conclusion. Good comparison of 5  and RT parameters given, though it is not valid to compare the instrumental values, since the 5 K and RT data sets were obtained on different diffractometers. Lack of appreciation as to why the limited range of data could be fit using the wrong space group.