iterations/neb0_image01_iter242.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
8 {} {0.462707124718 0.258986197608 0.479266076663} O1 1 1
14 {} {0.327208882848 0.249843048454 0.570774055601} Si1 2 1
14 {} {0.596220842473 0.338257210009 0.425945702835} Si2 3 1
8 {} {0.555576698385 0.477626792991 0.349263974343} O2 4 1
8 {} {0.322001772547 0.371130381814 0.68120152645} O3 5 1
14 {} {0.253700736842 0.512025723648 0.733526973212} Si3 6 1
14 {} {0.540271809081 0.641212495173 0.358941584724} Si4 7 1
1 {} {0.33108587918 0.120495747716 0.644533932939} H1 8 1
1 {} {0.208846395006 0.259095266414 0.48027846094} H2 9 1
1 {} {0.663991551973 0.25067286214 0.327060391791} H3 10 1
1 {} {0.683236669358 0.371005394191 0.542615923557} H4 11 1
1 {} {0.106865607429 0.493935195391 0.748733350477} H5 12 1
1 {} {0.321937590216 0.545044116006 0.861754768616} H6 13 1
1 {} {0.405985368879 0.68022607783 0.307746563256} H7 14 1
1 {} {0.648087583263 0.706724308066 0.279343909054} H8 15 1
1 {} {0.552947771062 0.686076791507 0.501818691964} H10 16 1
8 {} {0.270706389414 0.635095324306 0.624607435896} O 17 1
1 {} {0.358707225708 0.675064815129 0.613644559308} H14 18 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
	Origin	int	{{0 0 0}}
	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
	PrimitiveData	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	RotationMatrix	double	{{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
	SpaceGroup	string	P1
	SpaceGroupNumber	int	1
	ToCartesians	double	{{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
	ToFractionals	double	{{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
{a b c A B G} {0 0 0} {10 10 10 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{10 0 0} {0 10 0} {0 0 10}} {{0.1 0 0} {0 0.1 0} {0 0 0.1}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 0 0
7 1 0 0
8 1 0 0
6 3 0 0
5 4 0 0
10 2 0 0
9 2 0 0
@end
@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
0 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end