cff-version: 1.2.0
abstract: "<div>Raw data for "Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions" by Adrian Gonzalez-Nelson, Srinidhi Mula, Mantas Šimėnas, Sergejus Balčiu̅nas, Adam R. Altenhof, Cameron S. Vojvodin, Stefano Canossa, Ju̅ras Banys, Robert W. Schurko, François-Xavier Coudert, and Monique A. van der Veen</div><div><br></div><div>Dataset includes NMR, BDS, DFT and AIMD data used for analysis and plotting. Representative input files for DFT and Molecular dynamics (AIMD) calculations are also included. <br></div><div><br></div><div>Python code for calculating the rotational angle between the benzene ring and reference plane from the CP2K MD trajectories( *.xyz) is deposited on Github at https://github.com/srinidhimula/supplementary-data <br></div><div><br></div><br>"
authors:
  - family-names: Gonzalez Nelson
    given-names: Adrian
  - family-names: Mula
    given-names: Srinidhi
    orcid: "https://orcid.org/0000-0003-0631-7546"
  - family-names: Šimėnas
    given-names: Mantas
    orcid: "https://orcid.org/0000-0002-2733-2270"
  - family-names: Balčiu̅nas
    given-names: Sergejus
  - family-names: Altenhof
    given-names: Adam R.
  - family-names: Vojvodin
    given-names: Cameron S.
  - family-names: Canossa
    given-names: Stefano
    orcid: "https://orcid.org/0000-0002-6817-0810"
  - family-names: Banys
    given-names: Ju̅ras
  - family-names: Schurko
    given-names: Robert W.
  - family-names: Coudert
    given-names: François-xavier
    orcid: "https://orcid.org/0000-0001-5318-3910"
title: "Data for &#34;Emergence of Coupled Rotor Dynamics in Metal−Organic Frameworks via Tuned Steric Interactions&#34;"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/15059757.v1
license: CC0
date-released: 2021-08-12