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921 a 930 de 1.189 Resultados

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-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-MAPI-vel-1-5001-21000.xyz.bz2 22 nov. 2021 - Molecular dynamics of halide perovskite alloys Bzip Archive - 138.8 MB - MD5: bd3789e829ba3161b1cd6ef92ab8ac5a
FAPI-MAPI-pos-1-5001-21000.xyz.bz2 22 nov. 2021 - Molecular dynamics of halide perovskite alloys Bzip Archive - 199.8 MB - MD5: cad8e77cd544eba68ef02e3df450f6b1
FAPI-MAPI-NVT-Nose.tar.bz2 22 nov. 2021 - Molecular dynamics of halide perovskite alloys Bzip Archive - 2.0 MB - MD5: c3155ff31dc7104f8baf347301b77c2c
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-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-1-23-31ps-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-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.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-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 -

Coordinates of molecular dynamics simulation of FAPI. Time interval: 8-16 ps.

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 -

Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.

FAPI-MAPI-vel-1-5001-21000.xyz.bz2

22 nov. 2021 - Molecular dynamics of halide perovskite alloys

Bzip Archive - 138.8 MB -

FAPI-MAPI-pos-1-5001-21000.xyz.bz2