This README_Parker_Pagodane_dataset.txt file was generated on 6th August 2024 by Prof. Stewart F. Parker. ------------------- GENERAL INFORMATION ------------------- Title of Dataset: Parker_Pagodane_dataset Author Information (Name, Institution, Address, Email) Principal Investigator: Prof Stewart F. Parker, ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK, stewart.parker@stfc.ac.uk Co-investigators: Ms Hannah E, Mason, Leeds Mathematics School, 105, Albion Street, Leeds LS1 5AP, UK Mr Campbell T. Wilson, Alcester Grammar School, Alcester, Warwickshire B49 5ED, UK Dr Adam J. Jackson, Scientific Computing Department, STFC Rutherford Appleton Laboratory, Chilton, Oxfordshire OX11 0QX, UK Date of data collection: 15th - 26th July 2024 Geographic location of data collection: ISIS Neutron and Muon Source, STFC Rutherford Appleton Laboratory, Chilton, Oxon, OX11 0QX, UK Information about funding sources or sponsorship that supported the collection of the data: STFC Rutherford Appleton Laboratory is thanked for funding and access to neutron beam facilities. Computing resources (time on the SCARF compute cluster for the CASTEP calculations) was provided by STFC's e-Science facility. This research has been performed with the aid of facilities at the Research Complex at Harwell, including the FT-Raman spectrometer. The authors would like to thank the Research Complex for access and support to these facilities and equipment. -------------------------- SHARING/ACCESS INFORMATION -------------------------- This dataset is licensed by the rights-holder(s) under a Creative Commons Attribution 4.0 International Licence (CC-BY): https://creativecommons.org/licenses/by/4.0/. Recommended citation for the data: S.F. Parker, H.E. Mason and C.T. Wilson (2024). Parker_Pagodane eData: the STFC Research Data Repository (https://edata.stfc.ac.uk/ ). DOI (this can be obtained from the ‘view item’ page, under ‘URI.’). Citation for and links to publications that cite or use the data: S.F. Parker, H.E. Mason and C.T. Wilson, Physchem (2024) Related data sets: INS database of analysed spectra: http://wwwisis2.isis.rl.ac.uk/INSdatabase/. The computational workflow to compute fundamental mode intensities using AbINS is available at https://doi.org/10.5281/zenodo.13902560 . The computational workflow to study q-point convergence is available at https://doi.org/10.5281/zenodo.13902655. -------------------- DATA & FILE OVERVIEW -------------------- The dataset consists of two zip files: ""A-Pagodane_Experimental_spectra.zip" and "B-Pagodane_CASTEP.zip". "A-Pagodane_Experimental_spectra.zip" contains the experimental vibrational spectra. The infrared, Raman and INS spectra all have a .dat extension and can be viewed with any text reader or can be loaded into programs such as Excel or Origin to display the spectra. For the infrared and Raman data, the filename is the name of the compound and includes the resolution, the number of scans and the laser power (Raman only) and ends in _Infrared for infrared, _Raman for FT-Raman. The infrared and Raman data consists of two columns of ASCII data. Column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity (Absorbance for the infrared data, arbitrary units for the Raman data). The INS data is in the file Pagodane_INS.dat. The INS data consists of three columns: column 1 is the energy transfer in wavenumber (cm-1), column 2 is the intensity, S(Q,w) (arbitrary units), and column three is the error bar of the intensity given in column 2. There are three spectra listed sequentially in each file and separated by 0,1,2. The first "0" are the data from the backscattering detectors, "1" are the data from the forward scattering detectors and "2" is the arithmetic average of the forward and back scattering detectors. "2" is the spectrum that is normally displayed and is that shown in the Physchem paper and on the INS database. "B-Pagodane_CASTEP.zip" contains the input (Pagodane_1278633.cell and Pagodane_1278633.param) and output (Pagodane_1278633.castep) of the geometry optimisation of the complete unit cell using the CASTEP (version 23.1) program. The output file includes the geometry optimised structure. The CASTEP input files used for the vibrational calculation (Pagodane_1278633_PhonDisp.cell and Pagodane_1278633_PhonDisp.param) with the output files (Pagodane_1278633_PhonDisp.castep and Pagodane_1278633_PhonDisp.phonon). The input (Pagodane_1278633_latt-opp.cell and Pagodane_1278633_latt-opp.param) and output (Pagodane_1278633_latt-opp.castep) files of the lattice and geometry optimisation of the complete unit cell using the CASTEP (version 23.1) program. The output file includes the geometry optimised structure. The CASTEP input files used for the vibrational calculation (Pagodane_1278633_latt-opp_PhonDisp.cell and Pagodane_1278633_latt-opp_PhonDisp.param) with the output files (Pagodane_1278633_PhonDisp.castep and Pagodane_1278633_PhonDisp.phonon). The input (Pagodane_Pmmm.cell and Pagodane_Pmmm.param) and output (Pagodane_Pmmm.castep) files of the geometry optimisation of the isolated D2h molecule using the CASTEP (version 23.1) program. The output file includes the geometry optimised structure. The CASTEP input files used for the vibrational calculation (Pagodane_Pmmm_Efield.cell and Pagodane_Pmmm_Efield.param) with the output files (Pagodane_Pmmm_Efield.castep and Pagodane_Pmmm_Efield.phonon). In all cases, the .phonon file includes both the transition energies and atomic displacements for all the atoms in each mode. Infrared and Raman spectra were generated from the .phonon file using Materials Studio. The filnames have the same stem as those used for the CASTEP calculation but end in "Infrared.dat" or "_Raman.dat", e.g. Pagodane_Pmmm_Raman.dat The AbINS (see METHODOLOGICAL INFORMATION below) generated spectra filnames have the same stem as those used for the CASTEP calculation but end in "_INS.dat" e.g. Pagodane_1278633_INS.dat. -------------------------- METHODOLOGICAL INFORMATION -------------------------- The INS spectra were measured on TOSCA at ISIS at ~20K. They were converted from time-of-flight to energy transfer using Mantid (version 4.1.0, with the rebin string "3,-0.005,500", available from: https://www.mantidproject.org/Main_Page. This is a free download). Infrared spectra were recorded in air at room temperature using a Bruker Vertex70 FTIR spectrometer, over the range 50 to 4000 cm-1 at 4 cm-1 resolution with a DLaTGS detector using 256 scans and the Bruker Diamond ATR. The spectra have been corrected for the wavelength-dependent variation in pathlength using the Bruker software. FT-Raman spectra were recorded in air at room temperature with a Bruker MultiRam spectrometer using 1064 nm excitation, 4 cm-1 resolution, 500 mW laser power and 256 scans. All Fourier transform spectra used 8x zerofilling to improve the peak shape. The ab initio data were calculated using CASTEP (version 23.1, using the PBE functional, the Tkatchenko-Scheffler dispersion correction scheme, on-the-fly-generated norm conserving pseudopotentials, full details are included in the .castep output files. INS spectra were generated from the ab initio results (the .phonon file for CASTEP) using the program AbINS (available within Mantid).