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The Aperiodic Nature of Mullite (Supplementary files)

dc.contributor.authorKlar, Paul Benjamin ORCID
dc.contributor.authorMadariaga Menéndez, Gotzon ORCID
dc.date.accessioned2019-03-08T15:21:07Z
dc.date.available2019-03-08T15:21:07Z
dc.date.issued2018-11-30
dc.identifier.urihttp://hdl.handle.net/10810/31944
dc.descriptionCompressed ZIP file. 18.7 MB There are 3 subfolders. 1. DFT_vasp Contains INCAR, KPOINTS, CONTCAR, OSZICAR files of many calculations based on PBE and PBEsol-D. CONTCAR files contain the coordinates of the optimised structures and can be read by several structure viewer programs, e.g. VESTA3. Sections 4.3.3, 4.3.4 and 4.4.5 are based on files found in the subfolder PBE. Section 4.4.6 is based on files found in the subfolder PBEsol-D. 2. FF_gulp Only one input and output file is included as example. Selected GULP input and output files can be provided on request. The compressed dataset of M40 FFID 1 to 38760 and M25 FFID 1 to 8008 has a size of 420 MB. 3. DISCUS The simulated diffuse scattering patterns of section 5.2.3 are based on the structure files included in the DISCUS folder.es_ES
dc.description.abstractThis file contains supplementary files for the the thesis "The Aperiodic Nature of Mullite". The focus lies on the input and output files of DFT calculations carried out with VASP.es_ES
dc.language.isoenges_ES
dc.relation.ispartofThe aperiodic nature of mullite [dissertation]
dc.relation.urihttp://hdl.handle.net/10810/31286
dc.rightsinfo:eu-repo/semantics/openAccesses_ES
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/es/*
dc.titleThe Aperiodic Nature of Mullite (Supplementary files)es_ES
dc.typeinfo:eu-repo/semantics/datasetes_ES
dc.rights.holderAtribución 3.0 España*
dc.rights.licenseCC-byes_ES


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Except where otherwise noted, this item's license is described as Atribución 3.0 España