iterations/neb0_image01_iter87.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.467698272224 0.241845790213 0.473260649732} O1 1 1
14 {} {0.328285428885 0.249275233768 0.559907063597} Si1 2 1
14 {} {0.598303828335 0.331776362424 0.43015211128} Si2 3 1
8 {} {0.551673497276 0.475428677378 0.366899850145} O2 4 1
8 {} {0.33150487204 0.379811317126 0.659235018848} O3 5 1
14 {} {0.263123817966 0.515287071245 0.723082122532} Si3 6 1
14 {} {0.530808856857 0.638402799644 0.373294884245} Si4 7 1
1 {} {0.319797237846 0.126029836497 0.642771423828} H1 8 1
1 {} {0.213361852011 0.259627042847 0.465656790071} H2 9 1
1 {} {0.671289926499 0.256519310726 0.325084093747} H3 10 1
1 {} {0.68247660072 0.356308926955 0.550612698159} H4 11 1
1 {} {0.118992627914 0.489112952684 0.74721515029} H5 12 1
1 {} {0.339372019806 0.546899196344 0.846794840463} H6 13 1
1 {} {0.388699798622 0.670535126515 0.344062066768} H7 14 1
1 {} {0.62039395548 0.703315331802 0.273532863763} H8 15 1
1 {} {0.565498355067 0.690206086152 0.509862166367} H10 16 1
8 {} {0.268668663143 0.644213874121 0.620196496762} O 17 1
1 {} {0.350136532147 0.697923000615 0.619437705792} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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