iterations/neb0_image03_iter4.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 {} {0.46876834026 0.237083825374 0.478126961511} O1 1 1
14 {} {0.329534190059 0.242503151736 0.565070570459} Si1 2 1
14 {} {0.603101966348 0.31882334559 0.436031708073} Si2 3 1
8 {} {0.563626326459 0.467665937191 0.373760969406} O2 4 1
8 {} {0.331600444096 0.368979402712 0.660278885587} O3 5 1
14 {} {0.270891017177 0.514115557733 0.719288770124} Si3 6 1
14 {} {0.519239548456 0.627431319982 0.389842855941} Si4 7 1
1 {} {0.323662733741 0.121673257468 0.650677070631} H1 8 1
1 {} {0.215019116917 0.249365750762 0.471016879884} H2 9 1
1 {} {0.670948107934 0.242718927877 0.328932831233} H3 10 1
1 {} {0.689905671427 0.338519105165 0.554701318211} H4 11 1
1 {} {0.126226316228 0.498308831488 0.725924353273} H5 12 1
1 {} {0.342689798117 0.54133933115 0.841145333284} H6 13 1
1 {} {0.370703714744 0.740539986734 0.352769433553} H7 14 1
1 {} {0.583415773946 0.697866159279 0.281630638204} H8 15 1
1 {} {0.572442814749 0.683352859773 0.514084797591} H10 16 1
8 {} {0.301928415122 0.644438750556 0.60361162036} O 17 1
1 {} {0.326381843975 0.73779246434 0.584163002362} 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