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Publication Year: 2021 Access: Public

1 a 10 de 44 Resultados

FAPI-vel-1-12001-16000.xyz.bz2 19 oct. 2022 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 34.7 MB - MD5: 50773c8957d185a9d1998e5c09ff5d23 Velocities of molecular dynamics simulation of FAPI. Time interval: 12-16 ps.
FAPI-1-8-28ps.ener 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Desconocido - 2.5 MB - MD5: 33ae91a77dd82a2cc60a7106e98aa588 Energies of NVT molecular dynamics of FAPI. Time interval: 8-28 ps.
FAPI-8-28ps-statistics.tar.bz2 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 289.2 KB - MD5: 7ad1e8f2b89f9191cdcce36468bc0853 Statistics of MD simulation of FAPI. Time interval in equilibrium: 8-28 ps.
FAPI-MAPBr-0-23ps-statistics.tar.bz2 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 340.4 KB - MD5: 7fd2bba3307e60a9d9e8edf72d99a130 Statistics of FAPI(0.875)MAPBr(0.125) MD simulation. Time interval: 0-23 ps. Equilibrated after 5 ps.
FAPI-MAPBr-1-0-23000.ener 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Desconocido - 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.
FAPI-MAPBr-1-23-31fs-COMVTOL.ener 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Desconocido - 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.
FAPI-MAPBr-COMVTOL-23-31ps-statistics.tar.bz2 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 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.
FAPI-MAPBr-VC-relax.tar.bz2 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 37.6 KB - MD5: 1bf05953c83f2ee4b21f2b80703dc028 Variable cell optimization after molecular dynamics for FAPI(0.875)MAPBr(0.125)
FAPI-MAPBr-pos-1-23-31ps-COMVTOL.xyz.bz2 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 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.
FAPI-MAPBr-pos-1.xyz-15001-23000.bz2 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo Bzip - 100.0 MB - MD5: 27a10d7094f0edd9adbb86d41cb62198 Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 15ps-23ps.

FAPI-vel-1-12001-16000.xyz.bz2

19 oct. 2022 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

Archivo Bzip - 34.7 MB -

Velocities of molecular dynamics simulation of FAPI. Time interval: 12-16 ps.

FAPI-1-8-28ps.ener

19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

Desconocido - 2.5 MB -

Energies of NVT molecular dynamics of FAPI. Time interval: 8-28 ps.

FAPI-8-28ps-statistics.tar.bz2

19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

Archivo Bzip - 289.2 KB -

Statistics of MD simulation of FAPI. Time interval in equilibrium: 8-28 ps.