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Publication Year: 2021

31 a 40 de 69 Resultados

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-MAPBr-pos-1.xyz-5001-15000.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 - 125.1 MB - MD5: 5e2cc46ac6182a9a6cd02e3eac0f132b Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 5 ps-15ps.
FAPI-MAPBr-vel-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 - 69.5 MB - MD5: 65ce925a713c9c2b290c31d80893bded Velocities in MD simulation of FAPI(0.875)MAPBr(0.125), times 23ps-31ps. Option COMVET_TOL to fix de center of mass was activated.
FAPI-MAPBr-vel-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 - 69.5 MB - MD5: 1d5e3e56a0fa9827f6a09716a3b8b5d0 Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 15-23 ps.
FAPI-MAPBr-vel-1.xyz-5001-15000.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 - 86.9 MB - MD5: c86a784de761b2136505ce79a92e7ea3 Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 5-15 ps.
FAPI-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 - 132.7 KB - MD5: c1982e79ee265b33e9edd6278db4137c Variable cell relaxation of FAPbI3.

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 -

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 -

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 -

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 -

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 -

Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 15ps-23ps.

FAPI-MAPBr-pos-1.xyz-5001-15000.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 - 125.1 MB -

Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 5 ps-15ps.

FAPI-MAPBr-vel-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 - 69.5 MB -

Velocities in MD simulation of FAPI(0.875)MAPBr(0.125), times 23ps-31ps. Option COMVET_TOL to fix de center of mass was activated.

FAPI-MAPBr-vel-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 - 69.5 MB -

Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 15-23 ps.

FAPI-MAPBr-vel-1.xyz-5001-15000.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 - 86.9 MB -

Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 5-15 ps.

FAPI-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 - 132.7 KB -

Variable cell relaxation of FAPbI3.

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