iterations/neb0_image04_iter292.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.469739846402 0.2607586853 0.490543446331} O1 1 1
14 {} {0.326332126133 0.232237897936 0.566201688453} Si1 2 1
14 {} {0.603030744599 0.34621978596 0.450841183202} Si2 3 1
8 {} {0.565179979087 0.505311744553 0.440522213529} O2 4 1
8 {} {0.280663017585 0.353759691242 0.666265983571} O3 5 1
14 {} {0.231565110042 0.507805045059 0.69644565685} Si3 6 1
14 {} {0.59079760226 0.664191088008 0.406001202863} Si4 7 1
1 {} {0.344231602144 0.110880226853 0.652274347649} H1 8 1
1 {} {0.224355634217 0.209334560131 0.457377216225} H2 9 1
1 {} {0.651099278176 0.296983598848 0.319154056632} H3 10 1
1 {} {0.705701454896 0.327172305007 0.557095156716} H4 11 1
1 {} {0.108806622085 0.500327351667 0.78102564504} H5 12 1
1 {} {0.34253566378 0.577809744327 0.768021050242} H6 13 1
1 {} {0.473435791069 0.743152296723 0.455399622847} H7 14 1
1 {} {0.603798045856 0.683219675512 0.258317624962} H8 15 1
1 {} {0.715102041987 0.710876129637 0.474688332506} H10 16 1
8 {} {0.200991662319 0.574948688235 0.548783312014} O 17 1
1 {} {0.172719697685 0.667529219727 0.542100620613} 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