DFT Input and Output Files for Cs2Na1-xLixInCl6 Perovskite Formation Energy

132.9 MB of Density Functional Theory (DFT) input and output files for calculating formation energies. The dataset, created by Lotte Theodora Janette Kortstee, supports a 2026 publication on strain-induced stability in double perovskite nanocrystals. It contains files for structural relaxations of bulk and surface cubic and trigonal Cs2Na1-xLixInCl6 phases.

Use Cases

• Calculate formation energy for Cs2Na1-xLixInCl6 perovskites using reference elemental data and relaxation outputs.
• Analyze the effect of lithium substitution (Li fraction x) on structural stability by comparing CONTCAR files across compositions.
• Reproduce DFT relaxation results for bulk and surface models using provided INCAR, POSCAR, POTCAR, and KPOINTS input files.
• Study strain and phase stability in cubic versus trigonal double perovskite structures using vasprun.xml output data.

Strengths

• Includes both input (INCAR, POSCAR, POTCAR, KPOINTS) and output (CONTCAR, vasprun.xml) files for full reproducibility.
• Covers two distinct crystal phases (cubic and trigonal) and two model types (bulk and surface) for comprehensive comparison.
• Data is directly associated with a peer-reviewed publication, providing clear context and validation.

Limitations

• The dataset is a collection of simulation files, not a cleaned, queryable table; extracting numerical results requires parsing XML and text files.
• Sample size in terms of distinct material compositions or data points is not explicitly quantified.
• Geographic and experimental bias is inherent as data is purely computational, based on specific DFT functional and software settings.

Provenance

Source

figshare, associated with the publication 'Strain-induced Stability of Emissive Cubic Phase Double Perovskite Nanocrystals with Lithium Compositions'.

Collection Method

Generated via Density Functional Theory calculations using the VASP software with PBE functional and spin orbit coupling.

Time Range

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Freshness

Last updated in April 2026, representing very recent computational research.

Geography

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