iterations/neb0_image01_iter172.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 {} {0.464961713083 0.253775723518 0.476801155445} O1 1 1
14 {} {0.327238008706 0.25111118517 0.566170349857} Si1 2 1
14 {} {0.597968501885 0.335822953307 0.427153898334} Si2 3 1
8 {} {0.556628389529 0.476532970341 0.353340965909} O2 4 1
8 {} {0.325179903784 0.37721376512 0.671340336128} O3 5 1
14 {} {0.256396126054 0.513565935254 0.732492196037} Si3 6 1
14 {} {0.537370127321 0.63965923486 0.363026598326} Si4 7 1
1 {} {0.326196093636 0.124539762503 0.644195796843} H1 8 1
1 {} {0.210668114885 0.259710486983 0.473772363709} H2 9 1
1 {} {0.667152230724 0.250879171833 0.327085877722} H3 10 1
1 {} {0.684161038342 0.366670760469 0.544903434739} H4 11 1
1 {} {0.110395984778 0.493574197672 0.750875583197} H5 12 1
1 {} {0.327416025183 0.540810955668 0.860529796973} H6 13 1
1 {} {0.399445568657 0.676210516838 0.320801834605} H7 14 1
1 {} {0.637901977117 0.707250145795 0.276093549293} H8 15 1
1 {} {0.557888480126 0.68571373539 0.504615172921} H10 16 1
8 {} {0.267601735578 0.641561407406 0.628697425329} O 17 1
1 {} {0.355515931608 0.677914946955 0.609161576606} 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