Lattice Custom

SiC - 3C

lattice custom 4.36 &

a1 1.0 0.0 0.0 &

a2 0.0 1.0 0.0 &

a3 0.0 0.0 1.0 &

basis 0.0 0.0 0.0 &

basis 0.5 0.0 0.5 &

basis 0.0 0.5 0.5 &

basis 0.5 0.5 0.0 &

basis 0.25 0.25 0.25 &

basis 0.75 0.25 0.75 &

basis 0.25 0.75 0.75 &

basis 0.75 0.75 0.25

region box block 0 1 0 1 0 1 units lattice

create_box 2 box

create_atoms 2 box basis 1 2 basis 2 2 basis 3 2 basis 4 2 &

basis 5 1 basis 6 1 basis 7 1 basis 8 1

SiC - 2H

variable alattice equal 3.079

variable basis2 equal 3/8

lattice hcp ${alattice}

region box block 0 1 0 1 0 1

create_box 2 box

create_atoms 1 region box basis 1 1

lattice hcp ${alattice} origin 0 0 ${basis2}

create_atoms 2 region box basis 1 2

SiC - 4H

variable a equal 3.073000

variable b equal $((v_a*sqrt(3)))

variable c equal 10.053000

lattice custom 1.0 &

a1 $a 0.0 0.0 &

a2 0.0 $b 0.0 &

a3 0.0 0.0 $c &

basis 0.0 0.0 $((1.889964/v_c)) &

basis $((1.536500/v_a)) $((2.661296/v_b)) $((1.889964/v_c)) &

basis 0.0 0.0 $((6.916464/v_c)) &

basis $((1.536500/v_a)) $((2.661296/v_b)) $((6.916464/v_c)) &

basis 0.0 $((1.774197/v_b)) $((4.403214/v_c)) &

basis $((1.536500/v_a)) $((0.887099/v_b)) $((9.429714/v_c)) &

basis $((1.536500/v_a)) $((4.43549/v_b)) $((4.403214/v_c)) &

basis 0.0 $((3.5484/v_b)) $((9.429714/v_c)) &

basis 0.0 0.0 0.0 &

basis $((1.536500/v_a)) $((2.661296/v_b)) 0.0 &

basis 0.0 0.0 $((5.026500/v_c)) &

basis $((1.536500/v_a)) $((2.661296/v_b)) $((5.026500/v_c)) &

basis 0.0 $((1.774197/v_b)) $((2.513250/v_c)) &

basis $((1.536500/v_a)) $((0.887099/v_b)) $((7.539750/v_c)) &

basis $((1.536500/v_a)) $((4.435493/v_b)) $((2.513250/v_c)) &

basis 0 $((3.548395/v_b)) $((7.539750/v_c))

region sim block 0 1 0 1 0 1 units lattice

create_box 2 sim

create_atoms 1 box &

basis 1 2 &

basis 2 2 &

basis 3 2 &

basis 4 2 &

basis 5 2 &

basis 6 2 &

basis 7 2 &

basis 8 2

SnO2

#Sn (atom type 1), O (atom type 2)

variable pos1 equal 0.193448055

variable pos2 equal 0.806551945

variable pos3 equal 0.693448055

variable pos4 equal 0.306551945

variable a equal 4.832336

variable b equal ${a}

variable c equal 3.243221

lattice custom 1.0 &

a1 $a 0.0 0.0 &

a2 0.0 $b 0.0 &

a3 0.0 0.0 $c &

basis 0 0 0 &

basis 0.5 0.5 0.5 &

basis ${pos1} ${pos2} 0.5 &

basis ${pos2} ${pos1} 0.5 &

basis ${pos3} ${pos3} 0 &

basis ${pos4} ${pos4} 0 &

region sim block 0 1 0 1 0 1 units lattice

create_box 2 sim

create_atoms 1 box &

basis 3 2 &

basis 4 2 &

basis 5 2 &

basis 6 2

Ti - Omega

lattice custom 4.6064061 &

a1 0.5 -0.866025 0 &

a2 0.5 0.866025 0 &

a3 0 0 0.611 &

basis 0 0 0 &

basis 0.3333333 0.66666666 0.5 &

basis 0.6666666 0.3333333 0.5

region sim block 0 1 0 1 0 1 units lattice

create_box 1 sim

create_atoms 1 box

C - Graphene (2D)

lattice custom 2.4595 a1 1 0 0 a2 0 1.73203 0 &

basis 0 0 0 &

basis 0.5 0.16666 0 &

basis 0.5 0.5 0 &

basis 0 0.66666 0

region sim block 0 2 0 3 0 0.1 units lattice

create_box 1 sim

create_atoms 1 box