Dataset
local_polarization_in_oxygen-deficient_LaMnO3_PRR2020
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| Name | local_polarization_in_oxygen-deficient_LaMnO3_PRR2020 |
|---|---|
| Extended ID | local_polarization_in_oxygen-deficient_LaMnO3_PRR2020__Ricca-Niederhauser-Aschauer__DS_t8goqf2uglhj_0 |
| 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. |
| Authors |
Chiara Ricca Nicolas Niederhauser Ulrich Aschauer |
| DOI |
10.60732/9772459c
https://commons.datacite.org/doi.org/10.60732/9772459c https://doi.datacite.org/dois/10.60732%2F9772459c https://doi.org/10.60732/9772459c Cite as: Ricca, C., Niederhauser, N., and Aschauer, U. "local polarization in oxygen-deficient LaMnO3 PRR2020." ColabFit, 2020. https://doi.org/10.60732/9772459c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ba (0.02%)
La (20.33%) Mn (20.58%) O (59.04%) Ti (0.02%) |
| Number of Configurations | 4,513 |
| Number of Atoms | 174,298 |
| Publication Link | http://doi.org/10.1103/PhysRevResearch.2.042040 |
| Data Source Link | https://doi.org/10.24435/materialscloud:m9-9d |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_t8goqf2uglhj_0 |
| Downloads | 6 |
| Files | colabfitspec.json |
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