iterations/neb0_image01_iter199.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 {} {0.464061044372 0.256161638332 0.477614646045} O1 1 1
14 {} {0.327327964901 0.251212422993 0.568309694622} Si1 2 1
14 {} {0.596943630821 0.336833071299 0.426612121744} Si2 3 1
8 {} {0.556310878493 0.476938585863 0.35141763128} O2 4 1
8 {} {0.323698072062 0.374611412355 0.675528688347} O3 5 1
14 {} {0.255013815654 0.51309773319 0.73316773163} Si3 6 1
14 {} {0.539007720088 0.640175726446 0.361195127008} Si4 7 1
1 {} {0.328337890517 0.12367075754 0.644155228012} H1 8 1
1 {} {0.210509110734 0.259276720379 0.476481958427} H2 9 1
1 {} {0.665854009959 0.250474123252 0.327921689718} H3 10 1
1 {} {0.683803916079 0.367985159118 0.543436463857} H4 11 1
1 {} {0.10903520562 0.493998147015 0.750826972335} H5 12 1
1 {} {0.324415143463 0.542166354195 0.861343709209} H6 13 1
1 {} {0.402693064564 0.678565486777 0.314793564572} H7 14 1
1 {} {0.641723318713 0.707300547025 0.276972378959} H8 15 1
1 {} {0.555241115172 0.685005048556 0.503587376744} H10 16 1
8 {} {0.26885258079 0.638674822347 0.626896760538} O 17 1
1 {} {0.357257431199 0.676370061041 0.610796146018} 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