iterations/neb0_image02_iter218.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 {} {0.460293943507 0.260246352902 0.491241376429} O1 1 1
14 {} {0.327320059213 0.239227927565 0.584952579307} Si1 2 1
14 {} {0.583751688526 0.347338350347 0.429024240718} Si2 3 1
8 {} {0.529561208085 0.489906382633 0.367447364171} O2 4 1
8 {} {0.314418788393 0.357577525768 0.69825565658} O3 5 1
14 {} {0.246637042982 0.504481466192 0.729851357872} Si3 6 1
14 {} {0.557796795673 0.651747775573 0.358182561683} Si4 7 1
1 {} {0.342315350943 0.109392598026 0.656020544453} H1 8 1
1 {} {0.207745638893 0.240919734204 0.496007502429} H2 9 1
1 {} {0.642800985681 0.268329198614 0.318208810585} H3 10 1
1 {} {0.683373148298 0.377399422513 0.535750002254} H4 11 1
1 {} {0.0998522342794 0.488794838847 0.745246525242} H5 12 1
1 {} {0.313073601606 0.554151318479 0.853292525489} H6 13 1
1 {} {0.433371568655 0.718736797554 0.312558596987} H7 14 1
1 {} {0.669082756446 0.680569589221 0.262436752935} H8 15 1
1 {} {0.594997356642 0.705824729428 0.493208496533} H10 16 1
8 {} {0.263443196945 0.609885705315 0.603505883502} O 17 1
1 {} {0.340250837435 0.667988312988 0.595867265121} 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