colabfit/Ferrimagnetism_induced_by_thermal_vibrations_in_oxygen-deficient_manganite_heterostructures

Cite this dataset

Kaviani, M., Ricca, C., and Aschauer, U. Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures. ColabFit, 2025. https://doi.org/None

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https://materials.colabfit.org/id/DS_vesysby9oheq_0

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Dataset Name

Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures

Description

Data from the paper 'Ferrimagnetism induced by thermal vibrations in oxygen-deficient manganite heterostructures'. Includes Quantum ESPRESSO calculations of SrCaMnO3 and SrMnO3, stoichiometric and defective cells.

Dataset authors

Moloud Kaviani, Chiara Ricca, Ulrich Aschauer

Publication

https://doi.org/10.1103/2266-h6bk

Original data link

https://doi.org/10.24435/materialscloud:9q-vd

License

CC-BY-4.0

Number of unique molecular configurations

11594

Number of atoms

459546

Elements included

Ca, Mn, O, Sr

Properties included

energy, atomic forces

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Usage

• ds.parquet : Aggregated dataset information.
• co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
• cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
• cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).
  

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

• Parquet parsing: example code
• Dataset info schema
• Configuration schema
• Configuration set schema
• Configuration set to configuration mapping schema