This record contains the following files

* atomic_coordinates.zip: 
  	Bulk structures of NiO, Ni2P, and MIL-125-NH2

* input_files.zip: 
	Input files for electronic optimization and for the MD simulations
	- NiO-bulk.inp:    PBE0(0.22) calculation of NiO bulk (supercell 4x4x4)
	- Ni2P-bulk.inp:   PBE0(0.50) calculation of Ni2P bulk (supercell 3x3x6)
	- MIL-125-NH2.inp: PBE0(0.35) calculation of MIL-125-NH2
	- NiO-MD.inp:      MD simulation @PBE of the NiO/H2O interface
	- Ni2P-MD.inp:     MD simulation @PBE of the Ni2P/H2O interface

* trajectories_MD:
    Most stable molecular dynamics simulations at the NiO/H2O and Ni2P/H2O interfaces