1. School of Chemistry, The University of Sydney, Sydney, New South Wales 2006, Australia
2. Australian Synchrotron, 800 Blackburn
Road, Clayton, Victoria 3168, Australia
3. Institute of Energy and Climate Research, IEK-6 Nuclear
Waste Management and Reactor Safety, Forschungszentrum Jülich GmbH, Wilhelm-Johnen-Strasse, 52428 Jülich, Germany
4. JARA High-Performance Computing, Schinkelstrasse 2, 52062 Aachen, Germany
5. Australian Nuclear Science and Technology Organisation, Lucas Heights, New South
Wales 2234, Australia