#VESTA_FORMAT_VERSION 3.5.

MOLECULE

TITLE

XYZ file

GROUP

1 1 Custom

SYMOP

0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1

-1.0 -1.0 -1.0 0 0 0 0 0 0 0 0 0

TRANM 0

0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1

LTRANSL

-1

0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

LORIENT

-1 0 0 0 0

1.000000 0.000000 0.000000 -0.500000 -0.866025 0.000000

0.000000 0.000000 1.000000 0.000000 0.000000 1.000000

LMATRIX

-0.500000 0.866025 0.000000 0.000000

-0.866025 -0.500000 0.000000 0.000000

0.000000 0.000000 1.000000 0.000000

0.000000 0.000000 0.000000 1.000000

0.000000 0.000000 0.000000

CELLP

1.000000 1.000000 1.000000 90.000000 90.000000 90.000000

0.000000 0.000000 0.000000 0.000000 0.000000 0.000000

STRUC

1 O O1 1.0000 1.228140 6.122820 6.462270 1 -

0.000000 0.000000 0.000000 0.00

2 C C1 1.0000 1.228140 4.962820 6.462270 1 -

0.000000 0.000000 0.000000 0.00

3 O O2 1.0000 1.228140 3.802820 6.462270 1 -

0.000000 0.000000 0.000000 0.00

0000000

THERI 1

1 O1 0.000000

2 C1 0.000000

3 O2 0.000000

000

SHAPE

0 0 0 0 0.000000 0 192 192 192 192

BOUND

0 1 0 1 0 1

0 0 0 0 0

SBOND

1 C O 0.00000 1.97249 0 2 1 0 1 0.250 2.000 127 127 127

0000

SITET

1 O1 0.7400 254 3 0 254 3 0 204 0

2 C1 0.7700 128 73 41 128 73 41 204 0

3 O2 0.7400 254 3 0 254 3 0 204 0

000000

VECTR

00000

VECTT

00000

SPLAN
0 0 0 0

LBLAT

-1

LBLSP

-1

DLATM

-1

DLBND

-1

DLPLY

-1

PLN2D

0 0 0 0

ATOMT

1 O 0.7400 254 3 0 254 3 0 204

2 C 0.7700 128 73 41 128 73 41 204

000000

SCENE

1.000000 0.000000 0.000000 0.000000

0.000000 1.000000 0.000000 0.000000

0.000000 0.000000 1.000000 0.000000

0.000000 0.000000 0.000000 1.000000

0.000 0.000

0.000

0.687

HBOND 0 2

STYLE

DISPF 37753794

MODEL 0 1 0

SURFS 0 1 1
SECTS 32 1

FORMS 0 1

ATOMS 0 0 1

BONDS 1

POLYS 1

VECTS 1.000000

FORMP

1 1.0 0 0 0

ATOMP

24 24 0 50 2.0 0

BONDP

1 16 0.250 2.000 127 127 127

POLYP

204 1 1.000 180 180 180

ISURF

0 0 0 0

TEX3P

1 0.00000E+00 1.00000E+00

SECTP

1 0.00000E+00 1.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00

CONTR

0.1 -1 1 1 10 -1 2 5

2121

0 0 0

0 0 0

0 0 0

0 0 0

HKLPP

192 1 1.000 255 0 255

UCOLP

0 1 1.000 0 0 0
COMPS 1

LABEL 1 12 1.000 0

PROJT 0 0.962

BKGRC

255 255 255

DPTHQ 1 -0.5000 3.5000

LIGHT0 1

1.000000 0.000000 0.000000 0.000000

0.000000 1.000000 0.000000 0.000000

0.000000 0.000000 1.000000 0.000000

0.000000 0.000000 0.000000 1.000000

0.000000 0.000000 20.000000 0.000000

0.000000 0.000000 -1.000000

26 26 26 255

179 179 179 255

255 255 255 255

LIGHT1

1.000000 0.000000 0.000000 0.000000

0.000000 1.000000 0.000000 0.000000

0.000000 0.000000 1.000000 0.000000

0.000000 0.000000 0.000000 1.000000

0.000000 0.000000 20.000000 0.000000

0.000000 0.000000 -1.000000

0 0 0 0

0 0 0 0

0 0 0 0

LIGHT2

1.000000 0.000000 0.000000 0.000000

0.000000 1.000000 0.000000 0.000000

0.000000 0.000000 1.000000 0.000000

0.000000 0.000000 0.000000 1.000000

0.000000 0.000000 20.000000 0.000000

0.000000 0.000000 -1.000000

0 0 0 0

0 0 0 0

0 0 0 0

LIGHT3

1.000000 0.000000 0.000000 0.000000

0.000000 1.000000 0.000000 0.000000

0.000000 0.000000 1.000000 0.000000

0.000000 0.000000 0.000000 1.000000

0.000000 0.000000 20.000000 0.000000

0.000000 0.000000 -1.000000

0 0 0 0

0 0 0 0

0 0 0 0

SECCL 0

TEXCL 0

ATOMM

204 204 204 255

25.600

BONDM
255 255 255 255

128.000

POLYM

255 255 255 255

128.000

SURFM

0 0 0 255

128.000

FORMM

255 255 255 255

128.000

HKLPM

255 255 255 255

128.000