A collection of structures, force constants, and other phonon data obtained from first-principles calculations.
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2016_234-Kappa: mass-conserving cation mutations from ZnS to CuGaS2 to Cu2ZnSnS4
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2016_MAPbX3-CompleteAssignment: More careful analysis and derived factors, from the data below
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2015_MAPbI3: the three phases of the hybrid perovskite CH3NH3PbI3
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2015_CoAdipate: the Co-adipate metal-organic framework (MOF)
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2015_QHA-ExC: PbS, PbTe, ZnS and ZnTe
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2015_CZTS-Se: Cu2ZnSnS4 and Cu2ZnSnSe4
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2014_PbX-QHA: PbS, PbSe and PbTe
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Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors APL Materials (2016)
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Dynamic disorder, phonon lifetimes, and the assignment of modes to the vibrational spectra of methylammonium lead halide perovskites Physical Chemistry Chemical Physics (2016)
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Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal and cubic phases of methylammonium lead iodide Physical Review B (2015)
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Magnetoelastic coupling in the cobalt adipate metal-organic framework from quasi-harmonic lattice dynamics Journal of Materials Chemistry C (2015)
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Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductors The Journal of Chemical Physics (2015)
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Phase stability and transformations in the halide perovskite CsSnI3 Physical Review B (2015)
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Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4 APL Materials (2015)
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Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles Physical Review B (2014)
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ascii-phonons - Phonopy .ascii displacements -> Blender movies
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Julia-Phonons - Phonon analysis, energy-resolved modes + .XYZ phonon movies