README.md

VMOF

A general forcefield for accurate phonon properties of metal-organic frameworks. It is a major revision of our previous BTW project.

The following files contain the data used in: "A general forcefield for accurate phonon properties of metal-organic frameworks" Jessica K. Bristow, Jonathan M. Skelton, Katrine L. Svane, Aron Walsh and Julian D. Gale PCCP, 2016.

The files are structured in 3 parent directories:

VMOF_library file

• contains all parameters of the VMOF forcefield in vmof.lib formatted for GULP
• azulene.pdf labels carbon atoms on azuelene ligands, which correspond to labels identified in the lib file

QHA-DOS-IR

• directory contains all appropriate data for DOS, IR and QHA calculations for both density functional theory calculations (DFT) and VMOF forcefield calculations (FF)

• subdirectories are formatted as follows:

                            QHA
                    DFT     DOS
                            IR
    NAME_OF_MOF
  
                            QHA
                    FF      DOS
                            IR
  
    INCAR_FILES
  

• INCAR_FILES contains the INCAR files used for the DOS, IR and QHA approximation calculations using VASP. Note that the for the DOS and QHA this INCAR was used for each generated displacement

STRUCTURE_FILES

• directory contains all POSCAR converged structure files under the name of the appropriate MOF