MaterialSpecificationsDatabase

Table 45 Database of MaterialSpecifications.

Name

Structure

# atoms

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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

Hafnia_MTP

HfO2

96

TremoloX

Hafnia_cubic

HfO2

24

TremoloX

Hafnia_orthorhombic

HfO2

24

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