iterations/neb0_image07_iter223.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@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 {} {0.474690841104 0.22836103982 0.496046489539} O1 1 1
14 {} {0.334654725997 0.216177297412 0.581135351764} Si1 2 1
14 {} {0.615726285429 0.299476121556 0.452872953659} Si2 3 1
8 {} {0.596410331056 0.460508742334 0.424802009614} O2 4 1
8 {} {0.30910792892 0.348987429271 0.675735898792} O3 5 1
14 {} {0.291106038912 0.510696527189 0.649826124711} Si3 6 1
14 {} {0.496012796516 0.590000941816 0.433453885241} Si4 7 1
1 {} {0.343560399626 0.0994823832746 0.671636956517} H1 8 1
1 {} {0.222635248004 0.203237503619 0.484381407806} H2 9 1
1 {} {0.66028091409 0.233206633179 0.327735397106} H3 10 1
1 {} {0.715917536255 0.286914745445 0.562589625105} H4 11 1
1 {} {0.147356622745 0.54948707759 0.649222413309} H5 12 1
1 {} {0.367163725014 0.580167612646 0.757590255966} H6 13 1
1 {} {0.341888531826 0.920987549095 0.502723055527} H7 14 1
1 {} {0.468848286016 0.636233097232 0.295435923245} H8 15 1
1 {} {0.558889207753 0.693393256731 0.520002578484} H10 16 1
8 {} {0.351518210318 0.55035295172 0.501398015552} O 17 1
1 {} {0.314318276162 0.864846912075 0.544469435547} 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