iterations/neb0_image02_iter12.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.468314456684 0.238776952423 0.474628342412} O1 1 1
14 {} {0.328683321544 0.245279236435 0.560656607021} Si1 2 1
14 {} {0.601809140017 0.326517828603 0.433271233658} Si2 3 1
8 {} {0.556883012527 0.474898689724 0.370673182852} O2 4 1
8 {} {0.331648686574 0.376945995002 0.661007138684} O3 5 1
14 {} {0.27065081676 0.51448793142 0.721295943755} Si3 6 1
14 {} {0.517981994208 0.637530299941 0.37816385417} Si4 7 1
1 {} {0.320479397445 0.122849270292 0.645090543841} H1 8 1
1 {} {0.213804946313 0.255832173861 0.4660399107} H2 9 1
1 {} {0.672940681552 0.245645781266 0.329130836215} H3 10 1
1 {} {0.687878883172 0.343957551268 0.554840391806} H4 11 1
1 {} {0.123327320524 0.494227267053 0.736399478874} H5 12 1
1 {} {0.342726053935 0.537533154581 0.850050404754} H6 13 1
1 {} {0.386115058179 0.703384889866 0.349311798422} H7 14 1
1 {} {0.601255921684 0.701624325801 0.273601434773} H8 15 1
1 {} {0.565906507479 0.685601014477 0.512923657889} H10 16 1
8 {} {0.286749131774 0.642183727157 0.612707382527} O 17 1
1 {} {0.332930811446 0.725241874235 0.601265849546} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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