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Publication Year: 2021

31 a 40 de 63 Resultados

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-pos-1-16001-28000.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 - 150.2 MB - MD5: abc0e62e06fbc1b7e61b3f7e6b3d3690 Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.
FAPI-pos-1-8001-16000.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 - 100.1 MB - MD5: d2d2b3c4de0ad9decced8f04281082a9 Coordinates of molecular dynamics simulation of FAPI. Time interval: 8-16 ps.
FAPI-vel-1-16001-28000.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 - 104.0 MB - MD5: 3aac398fd759f90adcb74d62373a2b0d Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.
FAPI-vel-1-8001-12000.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 - 34.7 MB - MD5: 4de7535810053f8b046fc638571be49c Velocities of molecular dynamics simulation of FAPI. Time interval: 8-12 ps.
MAPBr-pos-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 - 50.0 MB - MD5: 6dc792f91f89852c1153daaac0360b60 Coordinates of molecular dynamics of MAPbBr3. Time interval: 18-22ps.
MAPBr-pos-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 - 50.0 MB - MD5: 3dd72a304209301c3aa805a95d96c199 Coordinates of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.

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.