Skip to main content
Share Dataverse

Share this dataverse on your favorite social media networks.

Featured Dataverses

In order to use this feature you must have at least one published dataverse.

Publish Dataverse

Are you sure you want to publish your dataverse? Once you do so it must remain published.

Publish Dataverse

This dataverse cannot be published because the dataverse it is in has not been published.

Delete Dataverse

Are you sure you want to delete your dataverse? You cannot undelete this dataverse.

Find Advanced Search

31 to 40 of 98 Results
application/x-bzip2 - 145.0 MB - MD5: b640c480448235c7c84ba8400624c3b0
Molecular dynamics velocities of MAPbI3.
Nov 19, 2021
Menéndez-Proupin, Eduardo;Grover, Shivani;Montero-Alejo, Ana L.;Midgley, Scott D.;Butler, Keith T.;Grau-Crespo, Ricardo, 2021, "Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study", https://doi.org/10.34691/FK2/PXNHBG, Repositorio de datos de investigación de la Universidad de Chile, V1
Data of a molecular dynamics simulation of the mixed cation and mixed halide perovskite (FAPbI3)0.875(MAPbBr3)0.125 , as well as the end compounds FAPbI3 and MAPbBr3.
application/x-bzip2 - 80.4 MB - MD5: eb9f42048df6c5e55b07597eea66398b
Calculations of the dielectric function in the Random Phase Approximation, with the hybrid functionals HSE06 and PBE0(0.188). VASP files.
Unknown - 2.5 MB - MD5: 33ae91a77dd82a2cc60a7106e98aa588
Energies of NVT molecular dynamics of FAPI. Time interval: 8-28 ps.
application/x-bzip2 - 289.2 KB - MD5: 7ad1e8f2b89f9191cdcce36468bc0853
Statistics of MD simulation of FAPI. Time interval in equilibrium: 8-28 ps.
application/x-bzip2 - 340.4 KB - MD5: 7fd2bba3307e60a9d9e8edf72d99a130
Statistics of FAPI(0.875)MAPBr(0.125) MD simulation. Time interval: 0-23 ps. Equilibrated after 5 ps.
Unknown - 2.9 MB - MD5: 9cca0bc0a2469d94371b132f6e211e4b
Energies of (FAPbI3)0.875(MAPbBr3)0.125 along a 23 ps simulation. The system is equilibrated after 5 ps.
Unknown - 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.
application/x-bzip2 - 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.
application/x-bzip2 - 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.
Add Data

You need to Sign Up or Log In to create a dataverse or add a dataset.

Link Dataverse
Reset Modifications

Are you sure you want to reset the selected metadata fields? If you do this, any customizations (hidden, required, optional) you have done will no longer appear.

Contact Repositorio de datos de investigación de la Universidad de Chile Support

Repositorio de datos de investigación de la Universidad de Chile Support

Please fill this out to prove you are not a robot.

+ =
Send Message