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[4/4更新]First-Principles,Band calculation,Search for unknown materials(Materials Design), BN,AlN,SiC,Polytype,Layer structure,TiN/MgO(Surface and Interface),Electronic Structure,Electronic Band Structure,Wide Band Gap,Car-Parrinello method,Pseudopotential,Plane wave basis sets,DFT,LDA,Pseudopotential Database,NCPS2K,