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Published March 18, 2022 | Version v1
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Supporting molecular simulations data for "A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3"

Creators

  • 1. Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
  • 2. Institut für Angewandte Physik, Universität Tübingen, 72076 Tübingen, Germany.
  • 3. Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland
  • 4. Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland and Laboratory of Photomolecular Science, Institute of Chemical Sciences Engineering, EPFL, CH-1015 Lausanne, Switzerland.
  • 5. Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland.
  • 6. Department of Chemistry and Applied Biosciences, ETH Zürich, 8092 Zürich, Switzerland. Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera italiana, Via G. Buffi 13, 6900 Lugano, Switzerland.
  • 7. Department of Chemistry and Applied Biosciences, ETH Zürich, 8092 Zürich, Switzerland. Facoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera italiana, Via G. Buffi 13, 6900 Lugano, Switzerland. Italian Institute of Technology, Via Morego 30, 16163 Genova, Italy.
  • 8. Laboratory of Photonics and Interfaces, Institute of Chemical Sciences and Engineering, EPFL, CH-1015 Lausanne, Switzerland. Cavendish Laboratory, Department of Physics, University of Cambridge, CB3 0HE, United Kingdom.
  • 9. Laboratory of Photomolecular Science, Institute of Chemical Sciences Engineering, EPFL, CH-1015 Lausanne, Switzerland. Department of Chemistry, Ångström Laboratory, Uppsala University, Box 523, SE-751 20 Uppsala, Sweden.

Description

Supplementary data for "A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3: 10.1126/sciadv.abe3326"

Files

DFT_relaxed_structures.zip

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