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dc.contributor.authorYang, Lusann
dc.contributor.authorCeder, Gerbrand
dc.contributor.authorDacek, Stephen Thomas
dc.date.accessioned2014-08-11T17:53:13Z
dc.date.available2014-08-11T17:53:13Z
dc.date.issued2014-08
dc.date.submitted2014-07
dc.identifier.issn1098-0121
dc.identifier.issn1550-235X
dc.identifier.urihttp://hdl.handle.net/1721.1/88674
dc.description.abstractThere is a clear need for a practical and mathematically rigorous description of local structure in inorganic compounds so that structures and chemistries can be easily compared across large data sets. Here a method for decomposing crystal structures into substructures is given, and a similarity function between those substructures is defined. The similarity function is based on both geometric and chemical similarity. This construction allows for large-scale data mining of substructural properties, and the analysis of substructures and void spaces within crystal structures. The method is validated via the prediction of Li-ion intercalation sites for the oxides. Tested on databases of known Li-ion-containing oxides, the method reproduces all Li-ion sites in an oxide with a maximum of 4 incorrect guesses 80% of the time.en_US
dc.description.sponsorshipNational Science Foundation (U.S.) (SI2-SSI Collaborative Research program Award OCI-1147503)en_US
dc.description.sponsorshipUnited States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE)en_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionofhttp://dx.doi.org/10.1103/PhysRevB.90.054102en_US
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en_US
dc.sourceAmerican Physical Societyen_US
dc.titleProposed definition of crystal substructure and substructural similarityen_US
dc.typeArticleen_US
dc.identifier.citationYang, Lusann, Stephen Dacek, and Gerbrand Ceder. “Proposed definition of crystal substructure and substructural similarity.” Physical Review B 90, no. 5 (August 2014). © 2014 American Physical Societyen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.mitauthorYang, Lusannen_US
dc.contributor.mitauthorDacek, Stephen Thomasen_US
dc.contributor.mitauthorCeder, Gerbranden_US
dc.relation.journalPhysical Review Ben_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dc.date.updated2014-08-05T22:00:02Z
dc.language.rfc3066en
dc.rights.holderAmerican Physical Society
dspace.orderedauthorsYang, Lusann; Dacek, Stephen; Ceder, Gerbranden_US
dc.identifier.orcidhttps://orcid.org/0000-0002-7737-1278
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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