iterations/neb0_image05_iter181.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.473789227467 0.23823401407 0.487039504754} O1 1 1
14 {} {0.328617166448 0.225826046499 0.564589011958} Si1 2 1
14 {} {0.597901950818 0.342700761849 0.464542072903} Si2 3 1
8 {} {0.54573627497 0.49631140142 0.490103592879} O2 4 1
8 {} {0.290712976769 0.362355569205 0.644976885533} O3 5 1
14 {} {0.2523860746 0.521152896816 0.663958288186} Si3 6 1
14 {} {0.557119440633 0.652308606715 0.438157194635} Si4 7 1
1 {} {0.33905845251 0.114418117568 0.663936155871} H1 8 1
1 {} {0.224845358694 0.200857609547 0.460182063723} H2 9 1
1 {} {0.645579268683 0.331110429763 0.323819898859} H3 10 1
1 {} {0.70520008985 0.31353021565 0.563914869298} H4 11 1
1 {} {0.134534184995 0.524379256214 0.753932237721} H5 12 1
1 {} {0.368648720107 0.594365319522 0.721437543225} H6 13 1
1 {} {0.460775698459 0.725153131822 0.525894510435} H7 14 1
1 {} {0.517203243264 0.667338779835 0.295221863523} H8 15 1
1 {} {0.69502729912 0.704937137818 0.454403235242} H10 16 1
8 {} {0.209798203186 0.590325227027 0.51994684717} O 17 1
1 {} {0.263152380041 0.667213424153 0.495002356404} 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