iterations/neb0_image03_iter124.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.465978583681 0.240762904948 0.486201042531} O1 1 1
14 {} {0.32865734787 0.235603050292 0.575547173808} Si1 2 1
14 {} {0.587030844403 0.338669576735 0.433779534629} Si2 3 1
8 {} {0.526648102183 0.482437030504 0.384513849259} O2 4 1
8 {} {0.321402061401 0.361176009837 0.68064966792} O3 5 1
14 {} {0.269668709608 0.51305701441 0.714865066554} Si3 6 1
14 {} {0.538994628822 0.646993219265 0.379566552348} Si4 7 1
1 {} {0.330749466889 0.110025550744 0.655094702273} H1 8 1
1 {} {0.210743226213 0.239566936175 0.484602612878} H2 9 1
1 {} {0.650327125489 0.270224929871 0.318085938475} H3 10 1
1 {} {0.683018366354 0.361214702347 0.545730648554} H4 11 1
1 {} {0.120830110888 0.515247096936 0.723123934736} H5 12 1
1 {} {0.33176539087 0.553618405475 0.844009842611} H6 13 1
1 {} {0.405757198352 0.710035042394 0.352445776888} H7 14 1
1 {} {0.630684118814 0.682275994015 0.266911600978} H8 15 1
1 {} {0.595489070265 0.700903760299 0.507214000848} H10 16 1
8 {} {0.321295154358 0.609126436922 0.590758941929} O 17 1
1 {} {0.291046630928 0.70158033378 0.587957052037} 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
15 6 0 0
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