Martinez-Canales, Miguel; Pickard, Chris J. (2021). Raw DFT data for "High-temperature phase transitions in dense germanium", [dataset]. University of Edinburgh. School of Physics & Astronomy. https://doi.org/10.7488/ds/3019.
The tarballs in this repository contain the following raw DFT data relevant to "High-temperature phase transitions in dense germanium", as published in J. Chem. Phys.:
* PBE & PBEsol enthalpies
* Seeds for structure search
* Phonons (computed with QE)
* MD trajectories
* All necessary pseudopotentials
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