iterations/neb0_image03_iter103.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 {} {0.466743938746 0.237167667024 0.48514882136} O1 1 1
14 {} {0.329094843577 0.235694579345 0.574236624327} Si1 2 1
14 {} {0.586956149881 0.337071463502 0.434619218456} Si2 3 1
8 {} {0.526454315157 0.480399692456 0.385522951802} O2 4 1
8 {} {0.325106688015 0.364341548479 0.676417631281} O3 5 1
14 {} {0.270123593574 0.514322179131 0.712893758021} Si3 6 1
14 {} {0.536197432945 0.645545638971 0.381703982276} Si4 7 1
1 {} {0.329738224276 0.112142723535 0.65675215997} H1 8 1
1 {} {0.212165847928 0.239049297893 0.481819369568} H2 9 1
1 {} {0.65248855436 0.271544135858 0.318809216927} H3 10 1
1 {} {0.68322475989 0.356546401796 0.546960443399} H4 11 1
1 {} {0.120929163323 0.514770195034 0.723125983133} H5 12 1
1 {} {0.334217550937 0.55663978208 0.840554424289} H6 13 1
1 {} {0.402255738631 0.706106179113 0.357663793561} H7 14 1
1 {} {0.624316334611 0.684318357188 0.268246080338} H8 15 1
1 {} {0.593062773089 0.697585695516 0.508823845529} H10 16 1
8 {} {0.319111077021 0.612572156397 0.58823954991} O 17 1
1 {} {0.297899139887 0.706700273541 0.589520124536} 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