iterations/neb0_image01_iter141.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 {} {0.466448484437 0.248324680817 0.475659407182} O1 1 1
14 {} {0.327550520304 0.250313022956 0.563388815178} Si1 2 1
14 {} {0.598360168729 0.333932233616 0.428376928672} Si2 3 1
8 {} {0.554792987076 0.476211824297 0.358854054506} O2 4 1
8 {} {0.328268483469 0.378794574652 0.665749775895} O3 5 1
14 {} {0.259055640069 0.514492620592 0.728786991918} Si3 6 1
14 {} {0.534820974307 0.639209278984 0.36771020387} Si4 7 1
1 {} {0.323113364686 0.12507833373 0.643796334352} H1 8 1
1 {} {0.211642136001 0.259889287231 0.469911395658} H2 9 1
1 {} {0.6690126212 0.252723060864 0.32583844442} H3 10 1
1 {} {0.683558934786 0.362850346125 0.54744329424} H4 11 1
1 {} {0.11321598455 0.492330528647 0.74966748057} H5 12 1
1 {} {0.332998877117 0.540635072492 0.855534729063} H6 13 1
1 {} {0.39439546811 0.672842962922 0.331295522755} H7 14 1
1 {} {0.630250697707 0.706166135404 0.274675916573} H8 15 1
1 {} {0.561775510924 0.688128772709 0.507419987501} H10 16 1
8 {} {0.267860025722 0.643751064983 0.626368737374} O 17 1
1 {} {0.352965154984 0.686844138227 0.610579938628} 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