Dataset

local_polarization_in_oxygen-deficient_LaMnO3_PRR2020


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Species content of dataset


Name :
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020
Authors :
Chiara Ricca, Nicolas Niederhauser, Ulrich Aschauer
Description :
This dataset contains structural calculations of LaMnO3 carried out in Quantum ESPRESSO at the DFT-PBEsol+U level of theory. The dataset was built to explore strained and stoichiometric and oxygen-deficient LaMnO3.
DOI :
https://doi.org/10.60732/9772459c https://commons.datacite.org/doi.org/10.60732/9772459c
Cite As :
Ricca, C., Niederhauser, N., and Aschauer, U. "local polarization in oxygen-deficient LaMnO3 PRR2020." ColabFit, 2024. https://doi.org/10.60732/9772459c.
ColabFit ID :
DS_t8goqf2uglhj_0
Extended ID :
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020__Ricca-Niederhauser-Aschauer__DS_t8goqf2uglhj_0
Date Added :
2024-04-06
License :
CC-BY-4.0
Downloads :
27
Num. Configurations :
4,513
Num. Atoms :
174,298
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ba (0.02%) La (20.33%) Mn (20.58%) O (59.04%) Ti (0.02%)
Methods :
DFT-PBE+U
Software :
Quantum ESPRESSO
Publication Link :
http://doi.org/10.1103/PhysRevResearch.2.042040
Data Source Link :
https://doi.org/10.24435/materialscloud:m9-9d
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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