10.34691/FK2/PXNHBGMenéndez-Proupin, EduardoEduardoMenéndez-Proupin0000-0001-7534-8464Departamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, Departamento de Física, Facultad de Ciencias, Universidad de ChileGrover, ShivaniShivaniGrover0000-0001-6554-279XDepartment of Chemistry, University of ReadingMontero-Alejo, Ana L.Ana L.Montero-Alejo0000-0003-1675-0546Departamento de Física, Facultad de Ciencias Naturales, Matemática y del Medio Ambiente (FCNMM), Universidad Tecnológica MetropolitanaMidgley, Scott D.Scott D.MidgleyDepartment of Chemistry, University of ReadingButler, Keith T.Keith T.Butler0000-0001-5432-5597SciML, Scientific Computing Division, Rutherford Appleton LaboratoryGrau-Crespo, RicardoRicardoGrau-Crespo0000-0001-8845-1719Department of Chemistry, University of ReadingData supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics studyRepositorio de datos de investigación de la Universidad de Chile2021ChemistryPhysicsperovskitemixed cationmolecular dynamicsMenéndez-Proupin, EduardoEduardoMenéndez-ProupinFacultad de Ciencias Universidad de Chile2021-07-062023-04-1210.1039/D1TA10860C2112.097952112.097952620131296165348588301326210482621517173845810484937710486088113113873072906388729150019114588513584315746899110491347236363964109092041363534435244980052444289157125459921701366613683665195473308092366509433166228486504012277057120821691031794693388391005455584283271application/octet-streamapplication/x-bzipapplication/x-bzipapplication/octet-streamapplication/octet-streamapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-bzipapplication/x-tarapplication/x-bzipvideo/mpegvideo/mpegvideo/mpegvideo/mpegvideo/mpegapplication/x-bzip1.0CC-BY 4.0Data of a molecular dynamics simulation of the mixed cation and mixed halide perovskite (FAPbI3)0.875(MAPbBr3)0.125 , as well as the end compounds FAPbI3 and MAPbBr3.