Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method
Song Zhen, Liu Xiao-Lang, He Li-Zhu, Xia Zhi-Guo, Liu Quan-Lin†
Complementary method to locate atomic coordinates by combined searching method of structure-sensitive indexes based on bond valence method |
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Song Zhen, Liu Xiao-Lang, He Li-Zhu, Xia Zhi-Guo, Liu Quan-Lin†
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| Trends of ( x , y , z ) values at different loops. For each loop, 5 sets of data which give the minimum 5 GIIs or 5 BSIs are recorded. The square, circle, and triangle symbols denote x , y , and z fractional coordinates, respectively. Symbols of different color belong to different loops. Left: the judgement statement uses GII only. Right: the judgement statement uses GII & BSI. In the 1st and 2nd loops, only a few data sets meet the requirement (GII ≤ 0.2). |
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