Explanations of structure for data files
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Files included in the zip file:

(1)  Crude_structures/
(2)  Experimental_SSNMR/
(3)  Input_structures_v8/
(4)  Linewidth_simulation/
(5)  Output_[1]/
(6)  Output_[2]/
(7)  Output_[2-D]/
(8)  Output_[3]/
(9)  Output_[3-D]/
(10) Output_[3-DC]/
(11) Output_[3-DO]/
(12) param/
(13) USP/
(14) CCA.xls

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(1) - Crude_structures/
This directory contains .pdb files of the 16 simulated disorder structures before any geometry optimisations.

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(2) - Experimental_SSNMR/
This directory contains 6 subdirectories containing raw unprocessed 13C spectra (fid for 1D and ser for 2D).

1/	13C CP of anhydrous beta caffeine
2/	13C CP of KIGKER
3/	13C CP of caffeine hydrate
7/	13C CP of CCA
898/	13C T2 build up CCA
899/	13C T2 build up KIGKER

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(3) - Input_structures_v8/
This directory contains .cif and .cell files of the 16 simulated disorder structures following a crude optimisation in CASTEP v6.0. These .cell files were the input for every subsequent optimisation.

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(4) - Linewidth_simulation/
This directory contains all the information necessary to simulate a single "disordered" spectrum from multiple .magres files.

cif2magres-CCAlabels_LW.txt	Tabulates the homogeneous and inhomogeneous linewidth contributions for each caffeine carbon site.
cif2magres-CCAlabels_rev.txt	Maps the atom labelling from the CASTEP output files onto the CIF labelling scheme.
mymakeCCAspec.py		Python script outputs spectra in .spe format for each carbon site.

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(5) - Output_[1]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [1].

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(6) - Output_[2]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [2].

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(7) - Output_[2-D]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [2-D].

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(8) - Output_[3]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [3].

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(9) - Output_[3-D]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [3-D].

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(10) - Output_[3-DC]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [3-DC].

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(11) - Output_[3-DO]/
This directory contains output .cell, .cif and .magres files of the 16 simulated disorder structures following optimisation [3-DO].

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(12) - param/
This directory contains .param files for all geometry optimisations and NMR calculations.

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(13) - USP/
This directory contains the Vanderbilt ultrasoft pseudopotential files.

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(14) - CCA.xls
This spreadsheet contains raw data for reproducing figures in the main text: energies, heavy atom RMSDs, calculated 13C shieldings, shielding differences, calculated shift referencing information, shift differences.

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Any problems, contact Paul Hodgkinson at paul.hodgkinson@durham.ac.uk