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Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations

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jarvist/Disordered-MAPI-Phonons

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Disordered-MAPI-Phonons

Codes and realisations of disordered Methyl-ammonium within a 1x1x1 cubic lead-halide perovskite structure. These are to provide stochastic realisations of disorder, and the effect on electronic structure, phonon broadening & etc.

A work / dataset in progress.

Raman / disordered phonon study

As used in https://doi.org/10.1039%2Fc6cp03474h . (Figure 7, Figure S9, Figure S10, Figure S11, Note S2.)

The repeat of the Br data is due to using a non well-optimised input (taken from another's project).

Thermodynamically sampled athermal structures

As used in Scott's local-field breaking paper. (Not yet submitted.)

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Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations

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