iterations/neb0_image09_iter197.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471960925192 0.216094440633 0.493992280465} O1 1 1
14 {} {0.333463305152 0.215183425773 0.581861765323} Si1 2 1
14 {} {0.605882244985 0.297689787391 0.444561655979} Si2 3 1
8 {} {0.56886040523 0.451898125625 0.402098393401} O2 4 1
8 {} {0.3230596328 0.349500178377 0.677045446091} O3 5 1
14 {} {0.299370870901 0.511976302833 0.673298547215} Si3 6 1
14 {} {0.510954912602 0.597397214604 0.452485361105} Si4 7 1
1 {} {0.335200420596 0.0967934316896 0.671535703038} H1 8 1
1 {} {0.218228359233 0.21247084688 0.487165425749} H2 9 1
1 {} {0.659431123041 0.229183566013 0.324450748576} H3 10 1
1 {} {0.704677356967 0.301317391712 0.555920870955} H4 11 1
1 {} {0.154255049089 0.541510838973 0.659437958422} H5 12 1
1 {} {0.356421273047 0.568329876766 0.798507150389} H6 13 1
1 {} {0.31833344324 0.907812598732 0.427516007004} H7 14 1
1 {} {0.474194686636 0.674799003502 0.331610043563} H8 15 1
1 {} {0.614916834443 0.666239198806 0.534309751622} H10 16 1
8 {} {0.375351999844 0.578139015835 0.542960426823} O 17 1
1 {} {0.285523262828 0.856182696756 0.472300141857} 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
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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