Atomistic Description of Spin Crossover Under Pressure and its Giant Barocaloric Effect

Data associated with the manuscript titled: Atomistic Description of Spin Crossover Under Pressure and its Giant Barocaloric Effect, authored by: Sergi Vela, Jordi Ribas-Arino, Steven P. Vallone, António M. dos Santos, Malcolm A. Halcrow and Karl G. Sandeman Published in the Journal of Materials Chemistry C from the Royal Society of Chemistry. DOI: 10.1039/D5TC02560E The dataset contains the unit-cells obtained computationally for the high-spin (HS) and low-spin (LS) states of [FeL₂][BF₄]₂ [L = 2,6-di(pyrazol-1-yl)pyridine] under external pressures (xyz format) and at ambient-pressure (0 MPa of external pressure). Variable and fixed cell computations are also provided, together with the results of the phonon calculations. Phonons are printed in a format that resembles a Gaussian output, with frequencies and eigenvectors. Cell vectors and coordinates are given in angstrom.