Content of the repository

• magres-0.12.aiida: NMR calculations for the 0/90 degree interfaces and convergence testing results, in AiiDA 0.12 format
• magres-1.0.aiida: NMR calculations for the 45 degree interfaces, in AiiDA 1.0 format
• rss.tar.gz: results of the random structure searching for the 45 degree interface
  • sto-ceo2-45-itf.cell: input structure to the buildcell program for generating candidate structures. It is included in the ab initio random structure searching (AIRSS) software package (https://www.mtg.msm.cam.ac.uk/Codes/AIRSS)
  • sto-ceo2-45-itf-*.res: relaxed random interface structures computed using GULP (The General Utility Lattice Program, J.D. Gale and A.L. Rohl, Mol. Simul., 29, 291-341 (2003))
  • STO_CEO_gulp.lib: definitions of the interatomic potentials used for GULP
  • top50: A list of the top fifty structures ranked by ascending energy. The columns are: name, pressure, volume, energy, number of formula units, formula and the number of occurrence (one for all structures). This file is obtained by cat *.res | cryan -r -t 50, where cryan is part of the AIRSS software package.
• CeO2-STO_17O_NMR.zip: Experimental NMR data in the TopSpin format. Raw and processed 17O NMR spectra and relaxation measurements of CeO2-SrTiO3 and Gd-doped CeO2-SrTiO3 vertically aligned nanopillar thin films, 17O enriched between 250 and 550 degC, recorded between room temperature and 71 degC, as specified in the “title” files. For full experimental details see the associated publication. The data is saved in the TopSpin file structure; the TopSpin software is currently freely available from www.bruker.com.