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31 to 40 of 98 Results
application/x-bzip2 - 145.0 MB - MD5: b640c480448235c7c84ba8400624c3b0
Molecular dynamics velocities of MAPbI3.
Nov 19, 2021
Menéndez-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",, Repositorio de datos de investigación de la Universidad de Chile, V1
Data 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.
application/x-bzip2 - 80.4 MB - MD5: eb9f42048df6c5e55b07597eea66398b
Calculations of the dielectric function in the Random Phase Approximation, with the hybrid functionals HSE06 and PBE0(0.188). VASP files.
Unknown - 2.5 MB - MD5: 33ae91a77dd82a2cc60a7106e98aa588
Energies of NVT molecular dynamics of FAPI. Time interval: 8-28 ps.
application/x-bzip2 - 289.2 KB - MD5: 7ad1e8f2b89f9191cdcce36468bc0853
Statistics of MD simulation of FAPI. Time interval in equilibrium: 8-28 ps.
application/x-bzip2 - 340.4 KB - MD5: 7fd2bba3307e60a9d9e8edf72d99a130
Statistics of FAPI(0.875)MAPBr(0.125) MD simulation. Time interval: 0-23 ps. Equilibrated after 5 ps.
Unknown - 2.9 MB - MD5: 9cca0bc0a2469d94371b132f6e211e4b
Energies of (FAPbI3)0.875(MAPbBr3)0.125 along a 23 ps simulation. The system is equilibrated after 5 ps.
Unknown - 1023.7 KB - MD5: 73ea6085390666f42f04597fdc859609
Energies 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/x-bzip2 - 148.2 KB - MD5: fafb8fdf69a4b889513c25c0e31d5540
Statistics 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-bzip2 - 100.0 MB - MD5: 8969f1746b312c4edbee3af728edc3b3
Position in MD simulation of FAPI(0.875)MAPbr(0.125), times 23ps-31ps. Option COMVEL_TOL to fix de center of mass was activated.
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