MaterialSpecificationsDatabase

Table 43 Database of MaterialSpecifications.

Name	Structure	# atoms	Calculator	Calculate phonons	Details
Alumina	Al2O3	240	TremoloX	✓
Hafnia	HfO2	96	TremoloX	✓
Hafnia_MTP	HfO2	96	TremoloX	✓
Hafnia_cubic	HfO2	24	TremoloX	✓
Hafnia_orthorhombic	HfO2	24	TremoloX	✓
Hafnia_tetragonal	HfO2	48	TremoloX	✓
Hafnia_triclinic	HfO2	102	TremoloX	✓
Ruthenium_MTP	Ru	16	TremoloX	✓
Scandium_MTP	Sc	16	TremoloX	✓
Silica	SiO2	72	TremoloX	✓
Silica_Cristobalite	SiO2	48	TremoloX	✓
Silica_MTP	SiO2	72	TremoloX	✓
Silicon_Forcefield	Si	16	TremoloX	✓
TitaniumNitride_MTP	TiN	64	TremoloX	✓
Tungsten	W	8	TremoloX	✓
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.