This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

  • README.txt: Contains metadata and file lists for tarballs
  • PBE_VASP_equilibrium.tar.gz: PBE equilibrium solid data, in VASP
  • PBE_VASP_strains.tar.gz: PBE data as a function of unit cell volume, in VASP
  • PBE_Castep_strains.tar.gz: PBE data as a function of unit cell volume, in Castep
  • LSDA_VASP_equilibrium.tar.gz: LSDA equilibrium solid data, in VASP
  • LSDA_VASP_strains.tar.gz: LSDA data as a function of unit cell volume, in VASP
  • hdf5_reader.py: Sample HDF5 file reader that prints all group identifiers (keys) and a list of subgroup data and their attributes. Also includes an example of how the CFR volume would be calculated using this data.