Data for: Pressure Tuning of the Low-Frequency Raman Response in Spin-Crossover Networks
Description
Overview === This repository contains raw data to accompany the manuscript: Pressure Tuning of the Low-Frequency Raman Response in Spin-Crossover Networks G. Li, O. Stefanczyk, J. M. Flitcroft, C. S. Sangster, S. Parsons, E. K. Brechin, N. Giordano, T. Otake, K. Nakamura, L. Xiong, K. Nakabayashi, K. Imoto, N. F. Chilton, S. Ohkoshi and J. M. Skelton Journal of the American Chemical Society (2026), DOI: https://doi.org/10.1021/jacs.6c03325 This work includes theoretical calculations performed to help interpret experimental terahertz (THz) and Raman spectra, for which selected key raw data is provided free of charge in this repository. Contents === The data is organised into six subfolders named according to the compound names used in the manuscript. Each folder contains the key raw data needed to replicate the three main steps of the theoretical calculations and analysis, viz.: (1) computation and analysis of the phonon modes at q = \Gamma using the Phonopy software; (2) generation of simulated spectra using the Phonopy-Spectroscopy software; and (3) generation of animations to visualise the phonon modes using the MolecularCrystalPhononAnimation code. A brief description of the data is given below, and links to the codes are provided at the end of this description. Step 1 --- * POSCAR - optimised crystal structure. * phonopy_disp.yaml - metadata from the Phonopy setup. * FORCE_SETS - sets of atomic forces used to derive the second-order interatomic force constants (harmonic IFCs). * BORN - high-frequency dielectric constant and atomic Born charges used to compute the infrared (IR) activity. * mesh.hdf5 - calculated frequencies and eigenvectors of the phonon modes at q = \Gamma. * irreps.yaml - irreducible representations (irreps) of the modes at q = \Gamma. Step 2 --- * infrared_calculation.json, raman_calculation.json - serialised Python objects used to generate simulated THz and Raman spectra with the Phonopy-Spectroscopy code. * Plain-text (.dat) files containing the peak tables, simulated THz spectra using the effective-medium approximation (EMA) and optical eigenmode averaging (OEA) approaches, and simulated high-frequency ("HF") and low-frequency ("LF") Raman spectra. Step 3 --- * Animations - folder of XYZ-format files containing animations of the q = \Gamma modes. Links === * Phonopy: https://github.com/phonopy/phonopy * Phonopy-Spectroscopy: https://github.com/skelton-group/Phonopy-Spectroscopy * MolecularCrystalPhononAnimation: https://github.com/JMSkelton/MolecularCrystalPhononAnimation
Files
Steps to reproduce
Full details of the computational methodology can be found in the published and/or archived versions of the manuscript. Information about how to use this data to regenerate the modelling results in the manuscript can be obtained from the documentation of the codes linked in the Description.
Institutions
- University of ManchesterEngland, Manchester
- The University of TokyoTokyo, Tokyo