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

  • vasp_input.zip: VASP input files (INCAR and KPOINTS)
  • vasp_structure.zip: Atomic structures of TiH2 with partially occupied hydrogen atoms in VASP structural format (*.vasp)
  • vasp_output.zip: Calculated total energy (eV)
  • phonopy_11T1O_00098.zip: Phonopy input and output files for 11T1O structure
  • phonopy_12T_0032.zip: Phonopy input and output files for 12T structure
  • README.txt: General information of the data set
  • supercell_input_11T1O.cif: Supercell input for 11T1O structure
  • supercell_input_12T.cif: Supercell input for 12T structure