23vaspAS

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Crystals: list

A list of every crystal structure available as of v.0.1.4:

Note that you can add the prefix "sup_" to any of the structures below. In that case, its supercell will be used instead. Such supercells are treated as independent structures (i.e. VOLUME_sup_fcc is independent of VOLUME_fcc).

The suffix "_c" on the other hand denotes that the conventional (higher symmetry) cell should be used instead of the primitive (smallest possible) cell. Such cells are also treated as independent structures (i.e. VOLUME_fcc_c is independent of VOLUME_fcc).

Elements (A-compounds):

Name
Struktur-
bericht
designation
Pearson
symbol
Prototypes
Atoms
per cell
sc A_h cP1 alpha-Po 1
fcc A1 cF4 Cu 1
bcc A2 cI2 W 1
hcp A3 hP2 Mg 2
dhcp A3' hP4 alpha-La 4
diamond A4 cF8 C 2
betatin A5 tI4 beta-Sn 2
bct A6 tI2 In 1
graphite A9 hP4 C 4
fcc_c A1 cF4 Cu 4
bcc_c A2 cI2 W 2
diamond_c A4 cF8 C 8

AB-compounds:

Name
Struktur-
bericht
designation
Pearson
symbol
Prototypes
Atoms
per cell
nacl B1 cF8 NaCl 1 + 1
cscl B2 cP2 CsCl 1 + 1
zincblende B3 cF8 ZnS 1 + 1
wurtzite B4 hP4 ZnS 2 + 2
nickeline B8 hP4 NiAs 2 + 2
aucu L1_1 tP2 AuCu 1 + 1

AB2-compounds:

Name
Struktur-
bericht
designation
Pearson
symbol
Prototypes
Atoms
per cell
fluorite C1 cF12 CaF2 1 + 2
pyrite C2 cP12 FeS2 4 + 8
cuprite C3 cP6 Cu2O 4 + 2
rutile C4 tP6 TiO2 2 + 4
anatase C5 tI12 TiO2 2 + 4
cdi2 C6 hP3 CdI1 1 + 2
molybdenite C7 hP6 MoS2 2 + 4
betaquartz C8 hP9 SiO2 3 + 6
alphaquartz C8a hP9 SiO2 3 + 6
cristobalite C9 cF24 SiO2 2 + 4
tridymite C10 hP12 SiO2 4 + 8
hexagonallaves C14 hP12 MgZn2 8 + 4
cubiclaves C15 cF24 Cu2Mg 2 + 4
marcasite C18 oP6 FeS2
brookite C21 oP24 TiO2

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