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The band gaps are about 0.35, 0.24, and 0.36 eV for the corner-1, face-2, and face-3 missing structures, respectively.
The positions with numbering 1 to 6 is denoted as b corner-1, c face-1, d face-2, e face-3, f face-4, and g corner-2 missing structures, respectively.
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The magnetic moments of two corner missing structures are the same (M = 12μ B ).
On the other hand, all the BN-pair missing structures have the energy band gap.
Fig. 4 Total DOS, LDOS of edge N atoms and the spin density plots near the Fermi level for the optimized structures of V21B+15N vacancy structure with BN-pair missing: a corner-1 missing, b face-2 missing, and c face-3 missing structures.
The missing structure of blank regions is restored with the true background structure.
The corner-1 missing structure (missing numbering 1) is almost unchanged except the region of distorted BN open ring as shown in the Fig. 2b.
In the AP method, the structure should be capable of bridging over missing structural elements.
B and D chains were selected for both 2GFA and 2QQS structures, respectively because the number of missing residues were less than those of the A and C chains.
aThree and beight missing values, respectively.
The two datasets contained 20%and14%4% missing data, respectively.
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