iterations/neb0_image02_iter254.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.457844632165 0.265860898345 0.489753643681} O1 1 1
14 {} {0.326615129645 0.239992680764 0.584420986642} Si1 2 1
14 {} {0.58364764269 0.349453308824 0.427857462477} Si2 3 1
8 {} {0.532244411898 0.492705027659 0.365742339613} O2 4 1
8 {} {0.311353731572 0.355684875037 0.700319170693} O3 5 1
14 {} {0.243379526689 0.502193672634 0.73257912558} Si3 6 1
14 {} {0.561964378437 0.654398937626 0.356430104451} Si4 7 1
1 {} {0.345182807511 0.11014850347 0.653918268531} H1 8 1
1 {} {0.205465876382 0.239011574791 0.497949555342} H2 9 1
1 {} {0.641609145352 0.268299405104 0.317843725694} H3 10 1
1 {} {0.68217866549 0.377156926385 0.536175993017} H4 11 1
1 {} {0.0969872810053 0.486235378541 0.748910435289} H5 12 1
1 {} {0.310846634907 0.554342954231 0.854544271895} H6 13 1
1 {} {0.436934020772 0.721404351977 0.310480497838} H7 14 1
1 {} {0.674029214923 0.681335724126 0.261773843996} H8 15 1
1 {} {0.601547274201 0.708092709663 0.49079669436} H10 16 1
8 {} {0.257898778358 0.609131926421 0.606815271481} O 17 1
1 {} {0.340357175657 0.657069284441 0.594746503575} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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