iterations/neb0_image01_iter196.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.4643395702 0.255325500982 0.477330606753} O1 1 1
14 {} {0.327343271765 0.251186422365 0.567448786456} Si1 2 1
14 {} {0.597419171785 0.336449399744 0.426803802658} Si2 3 1
8 {} {0.556493080283 0.476918906084 0.352056257433} O2 4 1
8 {} {0.324291639499 0.375441215518 0.674239092304} O3 5 1
14 {} {0.255638928866 0.513260590373 0.732910091177} Si3 6 1
14 {} {0.538269867933 0.639983985038 0.361830281059} Si4 7 1
1 {} {0.327599778494 0.124046288405 0.644035803764} H1 8 1
1 {} {0.210567669301 0.259419238068 0.475616864068} H2 9 1
1 {} {0.666281288958 0.250352794252 0.327725515673} H3 10 1
1 {} {0.683952486083 0.367457376936 0.544041177442} H4 11 1
1 {} {0.109554332484 0.494112898204 0.750842519286} H5 12 1
1 {} {0.325428210172 0.541299992465 0.861364771905} H6 13 1
1 {} {0.4016260326 0.678067254408 0.316601794009} H7 14 1
1 {} {0.640267393124 0.707269055956 0.27665315077} H8 15 1
1 {} {0.556052894378 0.685132943886 0.50397505931} H10 16 1
8 {} {0.268506697935 0.63945017954 0.627475520524} O 17 1
1 {} {0.35645360683 0.677343792585 0.610106799699} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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