iterations/neb0_image04_iter219.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 {} {0.465227054141 0.258253412884 0.488858352364} O1 1 1
14 {} {0.325727567115 0.229194942623 0.569536276867} Si1 2 1
14 {} {0.594113783067 0.348463201165 0.445809704844} Si2 3 1
8 {} {0.550643019274 0.503336996569 0.421913466041} O2 4 1
8 {} {0.289587608112 0.348279273746 0.677213410157} O3 5 1
14 {} {0.247368450875 0.504817873519 0.703836581303} Si3 6 1
14 {} {0.572386097005 0.66444621134 0.400026255427} Si4 7 1
1 {} {0.342298910425 0.103355338536 0.647424774955} H1 8 1
1 {} {0.216664817345 0.215934642342 0.468246325697} H2 9 1
1 {} {0.646978203187 0.291370616704 0.320453345114} H3 10 1
1 {} {0.697042254707 0.34442848787 0.552287131268} H4 11 1
1 {} {0.105665039174 0.515015824606 0.750855263125} H5 12 1
1 {} {0.344357827064 0.557735497767 0.804113385378} H6 13 1
1 {} {0.443981647157 0.73427970473 0.427156540631} H7 14 1
1 {} {0.613791635067 0.691357238748 0.259190757074} H8 15 1
1 {} {0.680576305611 0.71479668122 0.489935502317} H10 16 1
8 {} {0.262197098884 0.582921165566 0.559221397489} O 17 1
1 {} {0.211478676448 0.664530738879 0.544979699508} 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