This database contains computationally generated atomic structures of TiH2 with partially occupied hydrogen atoms in VASP structural format (*.vasp) archived in vasp_structure.zip. 
Starting from the FCC crystal structure of pristine TiH2, we constructed a sqrt(2)x1xsqrt(2) orthorhombic supercell with eight formula units (Ti8H16).  To investigate the partial H occupation at its tetrahedral (T) and octahedral (O) site, all the possible H patterns were considered in 11T1O and 12T cases by a combinatorial structure-generation approach using the Supercell program, yielding 41 and 313 configurations, respectively. 

DFT calculations optimized all the generated structures with projector-augmented-wave (PAW) pseudopotentials and the Perdew Burke Ernzerhof exchange-correlation functional for solids (PBEsol) implemented in the Vienna Ab Initio Simulation Package (VASP) code.
VASP input files (INCAR and KPOINTS in vasp_input.zip) and the calculated total energies (vasp_output.zip) are included in the data set.

phonopy_11T1O_00098.zip and phonopy_12T_0032.zip files describe the Phonopy calculations in the most stable structure in 11T1O and 12T cases, respectively.