MaterialSpecificationsDatabase

Table 40 Database of MaterialSpecifications.
Name Structure # atoms Calculator Calculate phonons Details
AlAs_216_DFT_SCAN AlAs 216 LCAO   Generally applicable high-precision parameters for defects in AlAs.
AlN_300_DFT_SCAN AlN 300 LCAO   Generally applicable high-precision parameters for defects in AlN.
Aluminum_256_DFT_SCAN Al 256 LCAO   Generally applicable high-precision parameters for defects in Aluminium.
Cobalt_256_DFT_SCAN Co 256 LCAO   Generally applicable high-precision parameters for defects in Cobalt.
Copper_256_DFT_SCAN Cu 256 LCAO   Generally applicable high-precision parameters for defects in Copper.
GaAs_216_DFT_SCAN GaAs 216 LCAO   Generally applicable high-precision parameters for defects in GaAs.
GaN_300_DFT_SCAN GaN 300 LCAO   Generally applicable high-precision parameters for defects in GaN.
Germanium_216_DFT_SCAN Ge 216 LCAO   Generally applicable high-precision parameters for defects in Germanium.
Gold_256_DFT_SCAN Au 256 LCAO   Generally applicable high-precision parameters for defects in Gold.
HfO2_324_DFT_SCAN HfO2 324 LCAO   Generally applicable high-precision parameters for defects in Hfo2.
InAs_216_DFT_SCAN InAs 216 LCAO   Generally applicable high-precision parameters for defects in InAs.
InP_216_DFT_SCAN InP 216 LCAO   Generally applicable high-precision parameters for defects in InP.
Iridium_256_DFT_SCAN Ir 256 LCAO   Generally applicable high-precision parameters for defects in Iridium.
Iron_250_DFT_SCAN Fe 250 LCAO   Generally applicable high-precision parameters for defects in Iron.
MgO_216_DFT_SCAN MgO 216 LCAO   Generally applicable high-precision parameters for defects in MgO.
Palladium_256_DFT_SCAN Pd 256 LCAO   Generally applicable high-precision parameters for defects in Palladium.
Platinum_256_DFT_SCAN Pt 256 LCAO   Generally applicable high-precision parameters for defects in Platinum.
Ruthenium_288_DFT_SCAN Ru 288 LCAO   Generally applicable high-precision parameters for defects in Ruthenium.
SiC_2H_300_DFT_SCAN SiC 300 LCAO   Generally applicable high-precision parameters for defects in SiC_2H.
SiC_4H_256_DFT_SCAN SiC 256 LCAO   Generally applicable high-precision parameters for defects in SiC_4H.
SiC_6H_384_DFT_SCAN SiC 300 LCAO   Generally applicable high-precision parameters for defects in SiC_6H.
SiO2_243_DFT_SCAN SiO2 243 LCAO   Generally applicable high-precision parameters for defects in SiO2.
Silicon_216_DFT_SCAN Si 216 LCAO   Generally applicable high-precision parameters for defects in Silicon.
TaN_270_DFT_SCAN TaN 270 LCAO   Generally applicable high-precision parameters for defects in TaN.
Tantalum_250_DFT_SCAN Ta 250 LCAO   Generally applicable high-precision parameters for defects in Tantalum.
TiN_216_DFT_SCAN TiN 216 LCAO   Generally applicable high-precision parameters for defects in TiN.
Titanium_200_DFT_SCAN Ti 200 LCAO   Generally applicable high-precision parameters for defects in Titanium.
Tungsten_250_DFT_SCAN W 250 LCAO   Generally applicable high-precision parameters for defects in Tungsten.
ZrO2_324_DFT_SCAN ZrO2 324 LCAO   Generally applicable high-precision parameters for defects in ZrO2.
Alumina Al2O3 240 TremoloX  
Hafnia HfO2 96 TremoloX  
Silica SiO2 72 TremoloX  
Silicon_110 Si 32 TremoloX  
Silicon_111 Si 48 TremoloX  
Tungsten_111 W 24 TremoloX