iterations/neb0_image04_iter221.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 {} {0.46531126361 0.257417328424 0.488711321201} O1 1 1
14 {} {0.325815729842 0.229608338041 0.569661974059} Si1 2 1
14 {} {0.594374700632 0.347788723065 0.445383175221} Si2 3 1
8 {} {0.549683293382 0.502633370715 0.421289235487} O2 4 1
8 {} {0.290669010048 0.348964828576 0.676405757159} O3 5 1
14 {} {0.248638439783 0.504994598143 0.703633028745} Si3 6 1
14 {} {0.570411415949 0.663987253388 0.400157377479} Si4 7 1
1 {} {0.341914246383 0.10411703758 0.648109858488} H1 8 1
1 {} {0.21648758409 0.216394788802 0.468743035168} H2 9 1
1 {} {0.647386766761 0.290151423026 0.320200706721} H3 10 1
1 {} {0.696637449871 0.344247356402 0.552359689747} H4 11 1
1 {} {0.106671980116 0.515146136245 0.749730658373} H5 12 1
1 {} {0.343748260405 0.557800609478 0.805323108308} H6 13 1
1 {} {0.442173957465 0.734044491725 0.426623239113} H7 14 1
1 {} {0.612334985919 0.691393743807 0.259319703259} H8 15 1
1 {} {0.677722847214 0.713911456722 0.491497656046} H10 16 1
8 {} {0.265213689666 0.584375422792 0.559726181742} O 17 1
1 {} {0.214890378712 0.665540944633 0.544182457589} 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