iterations/neb0_image04_iter142.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 {} {0.464756982049 0.244213517219 0.48685905667} O1 1 1
14 {} {0.326760247868 0.227981635835 0.5736953842} Si1 2 1
14 {} {0.58638717604 0.345176827402 0.441306306834} Si2 3 1
8 {} {0.529998433971 0.495324880855 0.411544109325} O2 4 1
8 {} {0.309097043515 0.352155413954 0.680694246848} O3 5 1
14 {} {0.267724635696 0.509023319811 0.703593691665} Si3 6 1
14 {} {0.543820882039 0.659097169661 0.401558577406} Si4 7 1
1 {} {0.333383336796 0.102821023273 0.653967553441} H1 8 1
1 {} {0.211413716083 0.224989805421 0.478746222278} H2 9 1
1 {} {0.645477919147 0.283173293455 0.319440371133} H3 10 1
1 {} {0.689349015577 0.35280037563 0.549731476436} H4 11 1
1 {} {0.119831672888 0.524960268977 0.715544129784} H5 12 1
1 {} {0.341707494649 0.55566496562 0.823811092337} H6 13 1
1 {} {0.41583110178 0.734005716202 0.404556795783} H7 14 1
1 {} {0.600060050539 0.688089138694 0.268464409662} H8 15 1
1 {} {0.634953441624 0.707788873629 0.509043735457} H10 16 1
8 {} {0.320766617831 0.596838241414 0.573176936982} O 17 1
1 {} {0.268766287859 0.668413423307 0.535323928643} 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