iterations/neb0_image01_iter32.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 {} {0.467846690005 0.24169629298 0.471990730682} O1 1 1
14 {} {0.328449849586 0.249562961005 0.558445904055} Si1 2 1
14 {} {0.599194944834 0.331473650145 0.431137417715} Si2 3 1
8 {} {0.552021225539 0.475948876906 0.368338716071} O2 4 1
8 {} {0.33343061535 0.379651026275 0.658887046138} O3 5 1
14 {} {0.267359001847 0.515194468454 0.724008118678} Si3 6 1
14 {} {0.529733931688 0.63911709041 0.372860981401} Si4 7 1
1 {} {0.318220236028 0.124990649326 0.639431394512} H1 8 1
1 {} {0.214197323637 0.260838408568 0.463575329104} H2 9 1
1 {} {0.67277216606 0.2523541824 0.329351711081} H3 10 1
1 {} {0.684133163929 0.351085224553 0.55201011677} H4 11 1
1 {} {0.122866205134 0.491927303846 0.745407021331} H5 12 1
1 {} {0.341339107442 0.53719019614 0.851708137635} H6 13 1
1 {} {0.388300268904 0.675513247268 0.344031771749} H7 14 1
1 {} {0.616015929843 0.704855697518 0.269752788894} H8 15 1
1 {} {0.561067249859 0.688608486713 0.511072294137} H10 16 1
8 {} {0.269570781137 0.64422988387 0.621673485495} O 17 1
1 {} {0.343567445369 0.708280298927 0.617375022214} 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