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ublication Year: 2021

1 to 10 of 63 Results

FAPI-vel-1-12001-16000.xyz.bz2 Oct 19, 2022 - Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study application/x-bzip2 - 34.7 MB - MD5: 50773c8957d185a9d1998e5c09ff5d23 Velocities of molecular dynamics simulation of FAPI. Time interval: 12-16 ps.
FAPB-NVT-Nose.tar.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 1.5 MB - MD5: a003c532ee36729cd9a1486d467994b6 Molecular dynamics data of FAPbBr3.
FAPB-pos-1.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 150.0 MB - MD5: c9b7193f5bd70a40946539b1085e3aaa Molecular dynamics positions of FaPbBr3.
FAPB-vel-1.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 104.4 MB - MD5: 36c2f28eb20291bdd367d369471ea609 Molecular dynamics velocities of FaPbBr3.
FAPI-CsPB-NVT-Nose.tar.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 1.5 MB - MD5: 7eb63288dc1783cd21e4417280f08feb Molecular dynamics data of of (FAPbI3)0.875-(CsPbBr3)0.125. Equilibrated stage is in directory Production for steps > 6000.
FAPI-CsPB-pos-1-10021-14020.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 46.3 MB - MD5: 0631bc56cc937ddb45fa6785c2240d66 MD coordinates of (FAPbI3)0.875-(CsPbBr3)0.125. 10020 fs to 14020 fs.
FAPI-CsPB-pos-1-4001-6020-no-termalizado.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 23.4 MB - MD5: b204e05ecaa055ec1c1fba0f19b97e1a MD coordinates of (FAPbI3)0.875-(CsPbBr3)0.125. 4001 fs to 6020 fs. This is the last part of equilibration stage.
FAPI-CsPB-pos-1-6021-10020.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 46.3 MB - MD5: 767cac968c176c2f8f885318746a2cf5 MD coordinates of (FAPbI3)0.875-(CsPbBr3)0.125. 6021 fs to 10020 fs.
FAPI-CsPB-vel-1-10021-14020.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 32.1 MB - MD5: 2f66f05e607ea3662759d0f579f5bfed MD velocities of (FAPbI3)0.875-(CsPbBr3)0.125. 10021 fs to 14020 fs.
FAPI-CsPB-vel-1-4001-6020.xyz.bz2 Nov 22, 2021 - Molecular dynamics of halide perovskite alloys application/x-bzip2 - 16.2 MB - MD5: 4fd68b6fd71831874ebefff2a5e15410 MD velocities of (FAPbI3)0.875-(CsPbBr3)0.125. 4001 fs to 6020 fs.

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

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

application/x-bzip2 - 34.7 MB - MD5: 50773c8957d185a9d1998e5c09ff5d23

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

FAPB-NVT-Nose.tar.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 1.5 MB - MD5: a003c532ee36729cd9a1486d467994b6

Molecular dynamics data of FAPbBr3.

FAPB-pos-1.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 150.0 MB - MD5: c9b7193f5bd70a40946539b1085e3aaa

Molecular dynamics positions of FaPbBr3.

FAPB-vel-1.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 104.4 MB - MD5: 36c2f28eb20291bdd367d369471ea609

Molecular dynamics velocities of FaPbBr3.

FAPI-CsPB-NVT-Nose.tar.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 1.5 MB - MD5: 7eb63288dc1783cd21e4417280f08feb

Molecular dynamics data of of (FAPbI3)0.875-(CsPbBr3)0.125. Equilibrated stage is in directory Production for steps > 6000.

FAPI-CsPB-pos-1-10021-14020.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 46.3 MB - MD5: 0631bc56cc937ddb45fa6785c2240d66

MD coordinates of (FAPbI3)0.875-(CsPbBr3)0.125. 10020 fs to 14020 fs.

FAPI-CsPB-pos-1-4001-6020-no-termalizado.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 23.4 MB - MD5: b204e05ecaa055ec1c1fba0f19b97e1a

MD coordinates of (FAPbI3)0.875-(CsPbBr3)0.125. 4001 fs to 6020 fs. This is the last part of equilibration stage.

FAPI-CsPB-pos-1-6021-10020.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 46.3 MB - MD5: 767cac968c176c2f8f885318746a2cf5

MD coordinates of (FAPbI3)0.875-(CsPbBr3)0.125. 6021 fs to 10020 fs.

FAPI-CsPB-vel-1-10021-14020.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 32.1 MB - MD5: 2f66f05e607ea3662759d0f579f5bfed

MD velocities of (FAPbI3)0.875-(CsPbBr3)0.125. 10021 fs to 14020 fs.

FAPI-CsPB-vel-1-4001-6020.xyz.bz2

Nov 22, 2021 - Molecular dynamics of halide perovskite alloys

application/x-bzip2 - 16.2 MB - MD5: 4fd68b6fd71831874ebefff2a5e15410

MD velocities of (FAPbI3)0.875-(CsPbBr3)0.125. 4001 fs to 6020 fs.

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