<codeBook xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xsi:schemaLocation="ddi:codebook:2_5 http://www.ddialliance.org/Specification/DDI-Codebook/2.5/XMLSchema/codebook.xsd" xmlns="ddi:codebook:2_5">
  <docDscr>
    <citation>
      <titlStmt>
        <titl xml:lang="sv"></titl>
        <parTitl xml:lang="en">Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"</parTitl>
        <IDNo agency="SND">doi-10-5281-zenodo-15558790-0</IDNo>
        <IDNo agency="DOI">https://doi.org/10.5281/zenodo.15558790</IDNo>
      </titlStmt>
      <prodStmt>
        <producer xml:lang="en" abbr="SND">Swedish National Data Service</producer>
        <producer xml:lang="sv" abbr="SND">Svensk nationell datatjänst</producer>
      </prodStmt>
      <holdings URI="https://doi.org/10.5281/zenodo.15558790">Landing page</holdings>
    </citation>
  </docDscr>
  <stdyDscr>
    <citation>
      <titlStmt>
        <titl xml:lang="sv"></titl>
        <parTitl xml:lang="en">Data and code for "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations"</parTitl>
        <IDNo agency="SND">doi-10-5281-zenodo-15558790-0</IDNo>
        <IDNo agency="DOI">https://doi.org/10.5281/zenodo.15558790</IDNo>
      </titlStmt>
      <rspStmt>
        <AuthEnty xml:lang="en" affiliation="Chalmers University of Technology, Gothenburg, Sweden">Wiktor, Julia</AuthEnty>
        <AuthEnty xml:lang="en" affiliation="Chalmers University of Technology, Gothenburg, Sweden">Fransson, Erik</AuthEnty>
        <AuthEnty xml:lang="en" affiliation="University of Birmingham, Birmingham, UK">Kubicki, Dominik</AuthEnty>
        <AuthEnty xml:lang="en" affiliation="Chalmers University of Technology, Gothenburg, Sweden">Erhart, Paul</AuthEnty>
      </rspStmt>
      <prodStmt />
      <distStmt>
        <distrbtr xml:lang="en" abbr="SND" URI="https://snd.se">Swedish National Data Service</distrbtr>
        <distrbtr xml:lang="sv" abbr="SND" URI="https://snd.se">Svensk nationell datatjänst</distrbtr>
        <distDate xml:lang="en" date="2025-05-31" />
      </distStmt>
      <verStmt>
        <version elementVersion="0" elementVersionDate="2025-05-31" />
      </verStmt>
      <holdings URI="https://doi.org/10.5281/zenodo.15558790">Landing page</holdings>
    </citation>
    <stdyInfo>
      <subject />
      <abstract xml:lang="en" contentType="abstract">This record contains data, scripts, and models associated with the publication  "Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations".

Databases

The *.db files are databases with the results from density functional theory (DFT) calculations. These are sqlite databases in ase format, see here for more information. The demo-database-access.py script illustrates the most basic access.

Models

The neuroevolution potential (NEP) models described in the publication can be found in the nep-*.txt files. They can be used in conjunction with the GPUMD package. The calorine package provides a Python interface to GPUMD.

Primitive structures

Several primitive structures in extended xyz format can be found in the *.xyz files. These structures have been relaxed using the NEP models included here. The demo-for-using-structures-and-models.py script illustrates how to access the structures and models.

Tools for analyzing tilt angles

standardize-cell-orientation.pyConverts each frame in movie.xyz to the standardized cell setting and writes the resulting trajectory to movie-standardized.xyz. This is useful when working with triclinic cells.

analyze-tilt-angles-for-orthorhombic-cells.pyAnalyzes the distribution of tilt angles for each frame in a trajectory. The analysis assumes that the B-B bonds are oriented along the Cartesian coordinate system either without further rotation or after a "simple" rotation of the entire cell.

angle-analysis.ovitoOvito script that approximately implements the procedure used in analyze-tilt-angles-for-orthorhombic-cells.py.</abstract>
      <sumDscr />
    </stdyInfo>
    <method>
      <dataColl />
    </method>
    <dataAccs>
      <useStmt>
        <restrctn xml:lang="en">Access to data through an external actor. Data are freely accessible.</restrctn>
        <restrctn xml:lang="sv">Åtkomst till data via extern aktör. Data är fritt tillgängliga.</restrctn>
        <conditions elementVersion="info:eu-repo-Access-Terms vocabulary">openAccess</conditions>
      </useStmt>
    </dataAccs>
    <othrStdyMat />
  </stdyDscr>
</codeBook>