iterations/neb0_image04_iter213.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.465227535622 0.257133029611 0.488758770007} O1 1 1
14 {} {0.325834966668 0.22879593654 0.570029487487} Si1 2 1
14 {} {0.592967375636 0.349283991208 0.445432801512} Si2 3 1
8 {} {0.548544625588 0.503641008215 0.420987432146} O2 4 1
8 {} {0.290426310694 0.348118026376 0.677647297738} O3 5 1
14 {} {0.248732293648 0.50527369086 0.703862213277} Si3 6 1
14 {} {0.571304144574 0.664721740064 0.399633960848} Si4 7 1
1 {} {0.341887828458 0.102440830233 0.647888849955} H1 8 1
1 {} {0.216338857301 0.216642998671 0.469284850793} H2 9 1
1 {} {0.646412076047 0.291814393766 0.320051122834} H3 10 1
1 {} {0.6962920308 0.345229297851 0.55230275068} H4 11 1
1 {} {0.106200081299 0.516437329881 0.748084268119} H5 12 1
1 {} {0.34417778379 0.557723493901 0.805973721656} H6 13 1
1 {} {0.442448981568 0.733123170249 0.425572556367} H7 14 1
1 {} {0.61325136906 0.690853028692 0.259697009971} H8 15 1
1 {} {0.677371907624 0.714406628496 0.491672401762} H10 16 1
8 {} {0.267975365028 0.583770182166 0.559688194209} O 17 1
1 {} {0.214692469213 0.663109081787 0.544490467506} 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
1 0 0 0
2 0 0 0
14 6 0 0
16 5 0 2
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4 1 0 0
3 2 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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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