iterations/neb0_image03_iter8.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 {} {0.468556458462 0.235477418212 0.478670606334} O1 1 1
14 {} {0.329978947651 0.238074787132 0.563385631918} Si1 2 1
14 {} {0.602641952671 0.318927839087 0.436136460714} Si2 3 1
8 {} {0.560066683548 0.468654021275 0.375063028477} O2 4 1
8 {} {0.331814019477 0.372905543226 0.663480328245} O3 5 1
14 {} {0.273498676171 0.520021486707 0.71261287418} Si3 6 1
14 {} {0.512820929185 0.633141476962 0.389641672276} Si4 7 1
1 {} {0.324395702011 0.120364706559 0.652091385879} H1 8 1
1 {} {0.214741663005 0.247595982012 0.471644738582} H2 9 1
1 {} {0.670655440524 0.242034692541 0.328466705249} H3 10 1
1 {} {0.690724506931 0.337445388475 0.555046557468} H4 11 1
1 {} {0.124686488272 0.499426101902 0.724347941848} H5 12 1
1 {} {0.343619235681 0.542824006649 0.842465123534} H6 13 1
1 {} {0.374873098014 0.737028647528 0.357993580036} H7 14 1
1 {} {0.584645217755 0.69842016034 0.277776459763} H8 15 1
1 {} {0.574213413962 0.682576805859 0.518009251626} H10 16 1
8 {} {0.304582988076 0.643155805807 0.60010806675} O 17 1
1 {} {0.323570715765 0.734443095431 0.584117581379} 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