iterations/neb0_image05_iter168.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 {} {0.474605703821 0.236188371554 0.487931165005} O1 1 1
14 {} {0.330661485835 0.226135004818 0.564224723917} Si1 2 1
14 {} {0.596073551688 0.341901589128 0.462268117431} Si2 3 1
8 {} {0.539543422486 0.494758922025 0.483640113481} O2 4 1
8 {} {0.297443169397 0.361544918099 0.649669545994} O3 5 1
14 {} {0.25578616006 0.519478318531 0.663706498815} Si3 6 1
14 {} {0.552497958681 0.652187024672 0.437245359583} Si4 7 1
1 {} {0.338149227977 0.116578152349 0.662541894991} H1 8 1
1 {} {0.225628747254 0.203030363877 0.462151441646} H2 9 1
1 {} {0.646863441377 0.325335633648 0.324321789344} H3 10 1
1 {} {0.700987294478 0.314279670683 0.561753966464} H4 11 1
1 {} {0.135026951348 0.5271668977 0.748851757835} H5 12 1
1 {} {0.367075743778 0.590812666238 0.731190369971} H6 13 1
1 {} {0.454352855196 0.728520817598 0.518077832089} H7 14 1
1 {} {0.516924546879 0.665582477031 0.292783084046} H8 15 1
1 {} {0.690645248472 0.706044691619 0.46481143064} H10 16 1
8 {} {0.221787746025 0.588522130988 0.516131459607} O 17 1
1 {} {0.266032761043 0.674450279789 0.499757573327} 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