iterations/neb0_image04_iter194.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 {} {0.465425349689 0.252918989334 0.488392497178} O1 1 1
14 {} {0.325527933577 0.229552914842 0.571019201657} Si1 2 1
14 {} {0.592459510631 0.346713435089 0.443610048703} Si2 3 1
8 {} {0.5443027851 0.500382316017 0.416070906976} O2 4 1
8 {} {0.293753905427 0.35051953412 0.676334578061} O3 5 1
14 {} {0.253806826499 0.50658986215 0.70450283512} Si3 6 1
14 {} {0.562958880061 0.663060491202 0.39939378274} Si4 7 1
1 {} {0.340204556418 0.104805682294 0.650146189782} H1 8 1
1 {} {0.215798416724 0.218899265172 0.471398703708} H2 9 1
1 {} {0.647933793003 0.29012074212 0.316914612367} H3 10 1
1 {} {0.693843236433 0.345146674309 0.553876207886} H4 11 1
1 {} {0.110462354608 0.517059279231 0.74321226106} H5 12 1
1 {} {0.341326678231 0.556081881503 0.813587125523} H6 13 1
1 {} {0.433788316398 0.732844326333 0.420506921618} H7 14 1
1 {} {0.609544673939 0.691183007418 0.259911041831} H8 15 1
1 {} {0.663784068748 0.711809970286 0.498526956778} H10 16 1
8 {} {0.283660894646 0.588691701726 0.56451812293} O 17 1
1 {} {0.231503851377 0.666137792809 0.539136111541} 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