iterations/neb0_image04_iter224.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 {} {0.465127168944 0.259277136999 0.488983542008} O1 1 1
14 {} {0.325689368243 0.229169458823 0.569271220746} Si1 2 1
14 {} {0.594601070275 0.348803833341 0.446225192524} Si2 3 1
8 {} {0.55186714351 0.504058249755 0.423178463111} O2 4 1
8 {} {0.288675920835 0.347912349022 0.677005535708} O3 5 1
14 {} {0.246121866452 0.504347723339 0.703457365929} Si3 6 1
14 {} {0.574256169223 0.664936168783 0.400255512104} Si4 7 1
1 {} {0.342780034206 0.103216739493 0.646990911016} H1 8 1
1 {} {0.217020584277 0.215407243696 0.467743700848} H2 9 1
1 {} {0.64696410286 0.291316312659 0.320927436784} H3 10 1
1 {} {0.697840448889 0.344081772045 0.552195413} H4 11 1
1 {} {0.104826260493 0.514581064536 0.752621039492} H5 12 1
1 {} {0.344762571977 0.558305571058 0.802005212283} H6 13 1
1 {} {0.446088478083 0.734314093286 0.428805823454} H7 14 1
1 {} {0.614414649571 0.691325756805 0.258812721009} H8 15 1
1 {} {0.684173633059 0.715181538627 0.488417868144} H10 16 1
8 {} {0.257783612031 0.581987140495 0.557793106185} O 17 1
1 {} {0.207092905357 0.664295694458 0.546368119755} 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