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Figure 1
Overview of the QUANTAS approach for harmonic and quasi-harmonic approximations. The software employs quantum mechanical data from ab initio codes to calculate thermodynamic and thermomechanical properties of a solid phase at selected temperature and pressure conditions.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 55| Part 2| April 2022| Pages 386-396
https://doi.org/10.1107/S1600576722000085
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