iterations/neb0_image03_iter37.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.469229075802 0.233317370784 0.480097955416} O1 1 1
14 {} {0.331977154158 0.240670039571 0.568124979735} Si1 2 1
14 {} {0.592567364194 0.330847036108 0.434634458808} Si2 3 1
8 {} {0.532143828656 0.475183403561 0.386341907808} O2 4 1
8 {} {0.333357781563 0.375025627244 0.65855772663} O3 5 1
14 {} {0.274280219502 0.520656815523 0.706886193361} Si3 6 1
14 {} {0.526214912962 0.641480207552 0.388964221046} Si4 7 1
1 {} {0.327387977489 0.12109308522 0.656078630979} H1 8 1
1 {} {0.215257268725 0.240969486679 0.476689560745} H2 9 1
1 {} {0.661865982158 0.256231355519 0.327999969184} H3 10 1
1 {} {0.686276334767 0.341848049146 0.548293482939} H4 11 1
1 {} {0.126355605221 0.512988873256 0.719204845513} H5 12 1
1 {} {0.340251798709 0.556483852608 0.83541587919} H6 13 1
1 {} {0.389290745971 0.698875971479 0.380016481457} H7 14 1
1 {} {0.596093890284 0.695890059825 0.267590993476} H8 15 1
1 {} {0.579503817269 0.685867331632 0.522490298473} H10 16 1
8 {} {0.313363673362 0.625677917497 0.583543258828} O 17 1
1 {} {0.314668689847 0.719411485089 0.590127142405} 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