iterations/neb0_image05_iter22.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.469569579438 0.225942032038 0.482891185284} O1 1 1
14 {} {0.331933040273 0.233059312311 0.573790215421} Si1 2 1
14 {} {0.599281205913 0.317381841036 0.438263778052} Si2 3 1
8 {} {0.546659417417 0.470877635473 0.391455022485} O2 4 1
8 {} {0.331637562536 0.373021274027 0.665471466464} O3 5 1
14 {} {0.282722989438 0.528063717053 0.689925880486} Si3 6 1
14 {} {0.50864496081 0.634293256798 0.416395561537} Si4 7 1
1 {} {0.330730386347 0.112302326441 0.663177352169} H1 8 1
1 {} {0.215006619386 0.232907229923 0.479460779669} H2 9 1
1 {} {0.666225200904 0.239690445637 0.327113835752} H3 10 1
1 {} {0.694936094106 0.328149379523 0.554614591223} H4 11 1
1 {} {0.132487070152 0.514814388354 0.705282584437} H5 12 1
1 {} {0.340791137604 0.555141291838 0.826626394793} H6 13 1
1 {} {0.359226391732 0.781055077718 0.411328293091} H7 14 1
1 {} {0.546345343318 0.686403886117 0.285458598988} H8 15 1
1 {} {0.589743998743 0.678499978168 0.532000081956} H10 16 1
8 {} {0.335364637118 0.634439836208 0.570226514758} O 17 1
1 {} {0.328780505184 0.726475048363 0.517575853292} 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