iterations/neb0_image06_iter199.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.474678980212 0.225950418875 0.486219529163} O1 1 1
14 {} {0.331283093533 0.215815872971 0.566458367266} Si1 2 1
14 {} {0.608756798237 0.317934940773 0.458310238273} Si2 3 1
8 {} {0.571524596863 0.476191838316 0.468730782776} O2 4 1
8 {} {0.302119366611 0.352790647849 0.651972764366} O3 5 1
14 {} {0.286255208572 0.515376280579 0.653050339182} Si3 6 1
14 {} {0.486340744377 0.614534344602 0.447160317496} Si4 7 1
1 {} {0.334949077011 0.102240838348 0.66368369987} H1 8 1
1 {} {0.224222232503 0.200317722812 0.464328897299} H2 9 1
1 {} {0.654079916775 0.291265335063 0.319237087838} H3 10 1
1 {} {0.712642881515 0.293959750425 0.563148329778} H4 11 1
1 {} {0.145279785945 0.548157698417 0.692162086715} H5 12 1
1 {} {0.381673474517 0.57782282894 0.748617040882} H6 13 1
1 {} {0.388384719541 0.809666328111 0.531501365346} H7 14 1
1 {} {0.469328243235 0.65674448774 0.305120200383} H8 15 1
1 {} {0.585564848404 0.712046748353 0.503887719122} H10 16 1
8 {} {0.330889350716 0.577188273473 0.505709353912} O 17 1
1 {} {0.322112613933 0.78451353347 0.501759975005} 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