Table 2 Prototype structures calculated in the OQMD

Unary

 A1

$\text{Fm}\overline{3}\text{m}$

A

FCC

Cu

 A2

$\text{Im}\overline{3}\text{m}$

A

BCC

W

 A3

P6₃/mmc

A

HCP

Mg

 A3'

P6₃/mmc

A

Distorted HCP

α-La

 A4

$\text{Fd}\overline{3}\text{m}$

A

Diamond

C

 A5

I4₁/amd

A

β-Sn

 A6

I4/mmm

A

In

 A7

$\text{R}\overline{3}\text{m}$

A

α-As

 A8

P3₁21

A

γ-Se

 A9

P6₃/mmc

A

Graphite

C

 A10

$\text{R}\overline{3}\text{m}$

A

Simple rhombohedral

α-Hg

 A11

Cmca

A

BCO

α-Ga

 A12

$\text{I}\overline{4}\text{3m}$

A

α-Mn

 A13

P4₁32

A

β-Mn

 A15

$\text{Pm}\overline{3}\text{m}$

A

W₃O

β-W

 A17

Cmca

A

Black phosphorus

P

 A20

Cmcm

A

α-U

 A_a

I4/mmm

A

BCT

α-Pa

 A_h

$\text{Pm}\overline{3}\text{m}$

A

Simple cubic

α-Po

 C19

$\text{R}\overline{3}\text{m}$

A

α-Sm

Binary

 B2

$\text{Pm}\overline{3}\text{m}$

AB

BCC superstructure

CsCl

 D0₃

$\text{Fm}\overline{3}\text{m}$

A₃B

BCC superstructure

AlFe₃

 L1₀

P4/mmm

AB

FCC superstructure along [100]

AuCu

 L1₁

$\text{R}\overline{3}\text{m}$

AB

FCC superstructure along [111]

CuPt

 L1₂

$\text{Pm}\overline{3}\text{m}$

A₃B

FCC superstructure with maximised unlike bonds

Cu₃Au

 B_h

P6m2

AB

HCP superstructure along [0001]

WC

 B19

Pmma

AB

HCP superstructure

AuCd

 D0₁₉

P6₃/mmc

A₃B

HCP superstructure with maximised unlike bonds

Ni₃Sn

 E2₁

$\text{Pm}\overline{3}\text{m}$

ABO₃

Perovskite

CaTiO₃

 defect-E2₁

P4/mmm

A₂B₂O₅

Defect-perovskite

 D5₁

$\text{R}\overline{3}c$

A₂B₃

Corundum

Al₂O₃

 C4

P4₂/mnm

AB₂

Rutile

TiO₂

 B1

$\text{Fm}\overline{3}\text{m}$

AB

Rocksalt

NaCl

 B3

$\text{F4}\overline{3}\text{m}$

AB

Zincblende

ZnS

 B4

P6₃mc

AB

Wurtzite

ZnS

 D0₂₂

I4/mmm

A₃B

FCC superstructure along [012]

Al₃Ti

Ternary

 L2₁

$\text{Fm}\overline{3}\text{m}$

A₂BC

Heusler BCC superstructure

Cu₂MnAl