Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics studydoi:10.34691/FK2/PXNHBGRepositorio de datos de investigación de la Universidad de Chile2021-11-191Menéndez-Proupin, Eduardo; Grover, Shivani; Montero-Alejo, Ana L.; Midgley, Scott D.; Butler, Keith T.; Grau-Crespo, Ricardo, 2021, "Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study", https://doi.org/10.34691/FK2/PXNHBG, Repositorio de datos de investigación de la Universidad de Chile, V1Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics studydoi:10.34691/FK2/PXNHBGMenéndez-Proupin, EduardoGrover, ShivaniMontero-Alejo, Ana L.Midgley, Scott D.Butler, Keith T.Grau-Crespo, RicardoRepositorio de datos de investigación de la Universidad de ChileMenéndez-Proupin, EduardoMenéndez-Proupin, Eduardo2021-07-06ChemistryPhysicsperovskitemixed cationmolecular dynamicsData 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.This is contained in the Electronic Supplementary Information of the associated article, which is available free of charge at https://doi.org/10.1039/D1TA10860C10.1039/D1TA10860CJ. Mater. Chem. A, 2022, Accepted Manuscript2112.09795arXiv:2112.09795 [cond-mat.mtrl-sci]FAPI-1-8-28ps.enerEnergies of NVT molecular dynamics of FAPI. Time interval: 8-28 ps.application/octet-streamFAPI-8-28ps-statistics.tar.bz2Statistics of MD simulation of FAPI. Time interval in equilibrium: 8-28 ps.application/x-bzipFAPI-MAPBr-0-23ps-statistics.tar.bz2Statistics of FAPI(0.875)MAPBr(0.125) MD simulation. Time interval: 0-23 ps. Equilibrated after 5 ps.application/x-bzipFAPI-MAPBr-1-0-23000.enerEnergies of (FAPbI3)0.875(MAPbBr3)0.125 along a 23 ps simulation. The system is equilibrated after 5 ps.application/octet-streamFAPI-MAPBr-1-23-31fs-COMVTOL.enerEnergies of FAPI(0.875)MAPBr(0.125) in a MD simulation. Time interval: 23-31 ps. Center of mass is fixed with option COMVEL_TOL.application/octet-streamFAPI-MAPBr-COMVTOL-23-31ps-statistics.tar.bz2Statistics of total energies in a MD simulation of FAPI(0.875)MAPBr(0.125), time interval 23-31ps, center of mass fixed with option COMVEL_TOL.application/x-bzipFAPI-MAPBr-VC-relax.tar.bz2Variable cell optimization after molecular dynamics for FAPI(0.875)MAPBr(0.125)application/x-bzipFAPI-MAPBr-pos-1-23-31ps-COMVTOL.xyz.bz2Position in MD simulation of FAPI(0.875)MAPbr(0.125), times 23ps-31ps. Option COMVEL_TOL to fix de center of mass was activated.application/x-bzipFAPI-MAPBr-pos-1.xyz-15001-23000.bz2Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 15ps-23ps.application/x-bzipFAPI-MAPBr-pos-1.xyz-5001-15000.bz2Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 5 ps-15ps.application/x-bzipFAPI-MAPBr-vel-1-23-31ps-COMVTOL.xyz.bz2Velocities in MD simulation of FAPI(0.875)MAPBr(0.125), times 23ps-31ps. Option COMVET_TOL to fix de center of mass was activated.application/x-bzipFAPI-MAPBr-vel-1.xyz-15001-23000.bz2Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 15-23 ps.application/x-bzipFAPI-MAPBr-vel-1.xyz-5001-15000.bz2Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 5-15 ps.application/x-bzipFAPI-VC-relax.tar.bz2Variable cell relaxation of FAPbI3.application/x-bzipFAPI-pos-1-16001-28000.xyz.bz2Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.application/x-bzipFAPI-pos-1-8001-16000.xyz.bz2Coordinates of molecular dynamics simulation of FAPI. Time interval: 8-16 ps.application/x-bzipFAPI-vel-1-12001-16000.xyz.bz2Velocities of molecular dynamics simulation of FAPI. Time interval: 12-16 ps.application/x-bzipFAPI-vel-1-16001-28000.xyz.bz2Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.application/x-bzipFAPI-vel-1-8001-12000.xyz.bz2Velocities of molecular dynamics simulation of FAPI. Time interval: 8-12 ps.application/x-bzipMAPBr-pos-1-18001-22000.xyz.bz2Coordinates of molecular dynamics of MAPbBr3. Time interval: 18-22ps.application/x-bzipMAPBr-pos-1-22001-26000.xyz.bz2Coordinates of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.application/x-bzipMAPBr-pos-1-6001-18000.xyz.bz2Coordinates of molecular dynamics simulation of MAPbBr3. Time interval: 6-18ps.application/x-bzipMAPBr-statistics-0-26ps.tar.bz2Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.application/x-bzipMAPBr-vel-1-18001-22000.xyz.bz2Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.application/x-bzipMAPBr-vel-1-22001-26000.xyz.bz2Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.application/x-bzipMAPBr-vel-1.xyz-10001-18000.bz2Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 10-18ps.application/x-bzipMAPBr-vel-1.xyz-6001-10000.bz2Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 6-10ps.application/x-bzipSpecial-coordinates-FAPI-MAPBr-mix-LOCPOT.tarHartree potential function (LOCPOT files) for FAPbI3, MAPbBr3, andFaPbI3(0.875)MAPbBr3(0.125) computed with VASP for the special coordinates of these three compunds.application/x-tarSpecial-coordinates-FAPI-MAPBr-mix.tar.bz2Coordinates of special configurations that have HOMO and LUMO most close to the the VBM and CBM of the average DOS. These confgurations were used to compute the DOS and dielectric functions. Formats: *.vasp -> VASP POSCAR *.vesta : File for VESTA viewer. An updated version of this file is freely available as Supplementary Information at https://doi.org/10.1039/D1TA10860Capplication/x-bzipVideo-Br-1MA.mpgAnimation of Br with one near MA in FAPI(0.875)MAPBr(0.125)video/mpegVideo-FA-v2.mpgAnimation of FA in FAPI(0.875)MAPBr(0.125)video/mpegVideo-MA-3Br-v2.mpgAnimation of MA surrounded by 3Br and 9I in FAPI(0.875)MAPBr(0.125)video/mpegVideo-MA-rot.mpgAnimation of MA in FAPI(0.875)MAPBr(0.125)video/mpegVideo-MA.mpgAnimation of MA in FAPI(0.875)MAPBr(0.125)video/mpegdielectric.tar.bz2Calculations of the dielectric function in the Random Phase Approximation, with the hybrid functionals HSE06 and PBE0(0.188). VASP files.application/x-bzip