iterations/neb0_image05_iter216.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.473569954894 0.245728278772 0.489242942497} O1 1 1
14 {} {0.32682400511 0.228237840914 0.561405776623} Si1 2 1
14 {} {0.603128245166 0.34425594897 0.467476495186} Si2 3 1
8 {} {0.561761325961 0.499470028673 0.499641278021} O2 4 1
8 {} {0.279911810558 0.364729029733 0.636929160393} O3 5 1
14 {} {0.243111983431 0.522697234998 0.663830782852} Si3 6 1
14 {} {0.564148010024 0.654579781625 0.444602747517} Si4 7 1
1 {} {0.338371630897 0.119516581645 0.661793951067} H1 8 1
1 {} {0.227116390794 0.190425449678 0.458042135979} H2 9 1
1 {} {0.646553829255 0.333349546216 0.326062376158} H3 10 1
1 {} {0.710288981393 0.304748905107 0.561345892962} H4 11 1
1 {} {0.134724580368 0.523011984208 0.765668637596} H5 12 1
1 {} {0.3655029121 0.594587195892 0.704147685519} H6 13 1
1 {} {0.480901779311 0.735272532968 0.538791333998} H7 14 1
1 {} {0.505749559693 0.662147384283 0.307924061676} H8 15 1
1 {} {0.703923492778 0.705474366734 0.439949762405} H10 16 1
8 {} {0.188106850764 0.599650638319 0.527896354279} O 17 1
1 {} {0.256390667828 0.64463527417 0.476306796133} 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