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41 a 50 de 186 Resultados

MAPBr-statistics-0-26ps.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 - 900.1 KB - MD5: dd54d2daa14ced3ac464728d6f431046 Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.
MAPBr-vel-1-18001-22000.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 - 35.0 MB - MD5: bba18b737637bbd5ee46e13989dea9c6 Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.
MAPBr-vel-1-22001-26000.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 - 35.0 MB - MD5: 1133cd8e44579e61200105ce83ee66cf Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.
MAPBr-vel-1.xyz-10001-18000.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 - 69.9 MB - MD5: 342aafaf793a31da4804a3e967a6aaae Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 10-18ps.
MAPBr-vel-1.xyz-6001-10000.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 - 35.0 MB - MD5: 0662e002e31010149223d94e968b5acf Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 6-10ps.
Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Archivo TAR - 302.0 MB - MD5: d854195b6e8573c3189cccf5e7b72f07 Hartree potential function (LOCPOT files) for FAPbI3, MAPbBr3, andFaPbI3(0.875)MAPbBr3(0.125) computed with VASP for the special coordinates of these three compunds.
Special-coordinates-FAPI-MAPBr-mix.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 - 63.5 KB - MD5: 39d8a12fd0bf8e943af7c0eaa6063301 Coordinates 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 thi...
Video-Br-1MA.mpg 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Vídeo MPEG - 11.7 MB - MD5: 364849460844bf1e87552d461fbd518a Animation of Br with one near MA in FAPI(0.875)MAPBr(0.125)
Video-FA-v2.mpg 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Vídeo MPEG - 11.5 MB - MD5: fa526740d47d631c932fa0b7d0c497cb Animation of FA in FAPI(0.875)MAPBr(0.125)
Video-MA-3Br-v2.mpg 19 nov. 2021 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study Vídeo MPEG - 9.8 MB - MD5: 7d165abcf5d27836307f83b373c16df3 Animation of MA surrounded by 3Br and 9I in FAPI(0.875)MAPBr(0.125)

MAPBr-statistics-0-26ps.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 - 900.1 KB -

Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.

MAPBr-vel-1-18001-22000.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 - 35.0 MB -

Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.

MAPBr-vel-1-22001-26000.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 - 35.0 MB -

Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.

MAPBr-vel-1.xyz-10001-18000.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 - 69.9 MB -

Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 10-18ps.

MAPBr-vel-1.xyz-6001-10000.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 - 35.0 MB -

Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 6-10ps.

Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar

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

Archivo TAR - 302.0 MB -

Hartree potential function (LOCPOT files) for FAPbI3, MAPbBr3, andFaPbI3(0.875)MAPbBr3(0.125) computed with VASP for the special coordinates of these three compunds.

Special-coordinates-FAPI-MAPBr-mix.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 - 63.5 KB -

Coordinates 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 thi...

Video-Br-1MA.mpg

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

Vídeo MPEG - 11.7 MB -

Animation of Br with one near MA in FAPI(0.875)MAPBr(0.125)

Video-FA-v2.mpg

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

Vídeo MPEG - 11.5 MB -

Animation of FA in FAPI(0.875)MAPBr(0.125)

Video-MA-3Br-v2.mpg

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

Vídeo MPEG - 9.8 MB -

Animation of MA surrounded by 3Br and 9I in FAPI(0.875)MAPBr(0.125)

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