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Figure 2
The evolution with hydrostatic pressure of the (a) a, (b) b and (c) c axis lengths and (d) the unit-cell volume of realgar, as obtained from the present DFT/PBEh-3c simulations (black symbols and lines), compared with previous experimental results by Hejny et al. (2012BB22) (red circles) and the theoretical study of Caratelli et al. (2017BB7) at the PBE-D2 level of theory (blue triangles).

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 57| Part 2| April 2024| Pages 220-231
https://doi.org/10.1107/S1600576724000025
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