├── LICENSE.md ├── QHA-DOS-IR ├── INCAR_FILES │ ├── INCAR_DOS │ ├── INCAR_IR │ ├── INCAR_QHA_Displacements │ └── INCAR_opt ├── IRMOF-10 │ ├── DFT │ │ ├── DOS │ │ │ └── DOSGen.dat │ │ ├── IR │ │ │ └── IR Spectrum (Broadening 10.00).csv │ │ └── QHA │ │ │ ├── Cp-temperature.dat │ │ │ ├── bulk_modulus-temperature.dat │ │ │ ├── e-v.dat │ │ │ ├── gruneisen-temperature.dat │ │ │ ├── helmholtz-volume.pdf │ │ │ └── thermal_expansion.dat │ └── FF │ │ ├── DOS │ │ └── DOSGen.dat │ │ ├── IR │ │ ├── ModeList.csv │ │ ├── Spectra.csv │ │ └── Spectra.dat │ │ └── QHA │ │ ├── Cp-temperature.dat │ │ ├── Expansions │ │ ├── 0 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── neg1 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ └── neg3 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── bulk_modulus-temperature.dat │ │ ├── e-v.dat │ │ ├── gruneisen-temperature.dat │ │ └── thermal_expansion.dat ├── MIL-125 │ ├── DFT │ │ ├── DOS │ │ │ └── dftdosmil-125new.dat │ │ └── IR │ │ │ └── mil125ir.csv │ └── FF │ │ ├── DOS │ │ └── DOSGen.dat │ │ ├── IR │ │ ├── ModeList.csv │ │ ├── Spectra.csv │ │ └── Spectra.dat │ │ └── QHA │ │ ├── 0 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── Cp-temperature.dat │ │ ├── bulk_modulus-temperature.dat │ │ ├── gruneisen-temperature.dat │ │ ├── neg1 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── neg3 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ └── thermal_expansion.dat ├── MOF-5 │ ├── DFT │ │ ├── DOS │ │ │ └── mof-5dos.dat │ │ ├── IR │ │ │ └── mof-5dftir.dat │ │ └── QHA │ │ │ ├── Cp-temperature.dat │ │ │ ├── bulk_modulus-temperature.dat │ │ │ ├── e-v.dat │ │ │ ├── gruneisen-temperature.dat │ │ │ ├── helmholtz-volume.pdf │ │ │ └── thermal_expansion.dat │ └── FF │ │ ├── DOS │ │ └── DOSGen.dat │ │ ├── IR │ │ ├── ModeList.csv │ │ ├── Spectra.csv │ │ ├── conv.gin │ │ └── irffspectra.dat │ │ └── QHA │ │ ├── Cp-temperature.dat │ │ ├── Expansions │ │ ├── 0 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── neg1 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── neg3 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ └── neg4 │ │ │ ├── conv.gin │ │ │ ├── mesh.conf │ │ │ └── thermal_properties.yaml │ │ ├── bulk_modulus-temperature.dat │ │ ├── e-v.dat │ │ ├── gruneisen-temperature.dat │ │ └── thermal_expansion.dat ├── MOF-650 │ ├── DFT │ │ ├── DOS │ │ │ └── DOSGen.dat │ │ └── IR │ │ │ └── mof-650ir.csv │ └── FF │ │ ├── DOS │ │ └── DOSGen.dat │ │ ├── IR │ │ └── mof650ir.dat │ │ └── QHA │ │ ├── 0 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ ├── Cp-temperature.dat │ │ ├── bulk_modulus-temperature.dat │ │ ├── gruneisen-temperature.dat │ │ ├── neg1 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ ├── neg3 │ │ ├── conv.gin │ │ ├── mesh.conf │ │ └── thermal_properties.yaml │ │ └── thermal_expansion.dat ├── MOF-74 │ ├── DFT │ │ ├── DOS │ │ │ └── DOSGen.dat │ │ └── IR │ │ │ └── IR Spectrum (Broadening 10.00).csv │ └── FF │ │ ├── DOS │ │ └── DOSGen.dat │ │ ├── IR │ │ └── irff.dat │ │ └── QHA │ │ ├── 0 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── Cp-temperature.dat │ │ ├── bulk_modulus-temperature.dat │ │ ├── gruneisen-temperature.dat │ │ ├── neg1 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── neg3 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ └── thermal_expansion.dat ├── NOTT-300 │ ├── DFT │ │ ├── DOS │ │ │ └── DOSGen.dat │ │ ├── IR │ │ │ └── irspectra.dat │ │ └── QHA │ │ │ ├── Cp-temperature.dat │ │ │ ├── Expansions │ │ │ ├── 0 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ ├── 1 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ ├── 2 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ ├── 3 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ ├── neg1 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ ├── neg2 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ └── neg3 │ │ │ │ ├── POSCAR │ │ │ │ └── thermal_properties.yaml │ │ │ ├── bulk_modulus-temperature.dat │ │ │ ├── gruneisen-temperature.dat │ │ │ └── thermal_expansion.dat │ └── FF │ │ ├── Cp-temperature.dat │ │ ├── DOS │ │ └── DOSGen.dat │ │ ├── Expansions │ │ ├── 0 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ ├── neg1 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ └── neg3 │ │ │ ├── conv.gin │ │ │ └── thermal_properties.yaml │ │ ├── IR │ │ ├── ModeList.csv │ │ ├── Spectra.csv │ │ └── Spectra.dat │ │ ├── bulk_modulus-temperature.dat │ │ ├── e-v.dat │ │ ├── gruneisen-temperature.dat │ │ └── thermal_expansion.dat ├── UiO-66 │ ├── DFT │ │ ├── DOS │ │ │ └── DOSGen.dat │ │ ├── IR │ │ │ └── IR Spectrum (Broadening 10.00).csv │ │ └── QHA │ │ │ ├── Cp-temperature.dat │ │ │ ├── bulk_modulus-temperature.dat │ │ │ ├── e-v.dat │ │ │ ├── gruneisen-temperature.dat │ │ │ ├── helmholtz-volume.pdf │ │ │ └── thermal_expansion.dat │ └── FF │ │ ├── DOS │ │ ├── partial_dos.dat │ │ ├── total_dos.dat │ │ └── total_dos.pdf │ │ ├── IR │ │ ├── ModeList.csv │ │ ├── Spectra.csv │ │ └── Spectra.dat │ │ └── QHA │ │ ├── 0 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 1 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 2 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── 3 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── Cp-temperature.dat │ │ ├── bulk_modulus-temperature.dat │ │ ├── gruneisen-temperature.dat │ │ ├── neg1 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── neg2 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ ├── neg3 │ │ ├── conv.gin │ │ └── thermal_properties.yaml │ │ └── thermal_expansion.dat └── UiO-67 │ ├── DFT │ ├── DOS │ │ └── DOSGen.dat │ └── IR │ │ └── IR Spectrum (Broadening 10.00).csv │ └── FF │ ├── DOS │ └── DOSGen.dat │ ├── IR │ ├── ModeList.csv │ ├── Spectra.csv │ └── Spectra.dat │ └── QHA │ ├── 0 │ ├── conv.gin │ ├── mesh.conf │ └── thermal_properties.yaml │ ├── 1 │ ├── conv.gin │ ├── mesh.conf │ └── thermal_properties.yaml │ ├── 2 │ ├── conv.gin │ ├── mesh.conf │ └── thermal_properties.yaml │ ├── 3 │ ├── conv.gin │ ├── mesh.conf │ └── thermal_properties.yaml │ ├── Cp-temperature.dat │ ├── 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