@article{
 title = {Proposed definition of crystal substructure and substructural similarity},
 type = {article},
 year = {2014},
 identifiers = {[object Object]},
 id = {32564601-5712-380b-9105-83a9365ed933},
 created = {2017-11-28T21:13:59.415Z},
 file_attached = {true},
 profile_id = {8f0aec6b-7dbf-3f3d-b9d4-f83592883b14},
 group_id = {8cb7050e-2e70-37f7-be7b-a1554fe10960},
 last_modified = {2017-11-28T21:13:59.548Z},
 read = {false},
 starred = {false},
 authored = {false},
 confirmed = {false},
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 abstract = {There 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. © 2014 American Physical Society.},
 bibtype = {article},
 author = {Yang, Lusann and Dacek, Stephen and Ceder, Gerbrand},
 journal = {Physical Review B - Condensed Matter and Materials Physics}
}

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