iterations/neb0_image03_iter154.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.459945412009 0.256703658694 0.492512186427} O1 1 1
14 {} {0.325464117846 0.234718545129 0.582913514474} Si1 2 1
14 {} {0.58198453892 0.34762609823 0.432403530299} Si2 3 1
8 {} {0.525067470217 0.490641344757 0.376433626221} O2 4 1
8 {} {0.310659326379 0.349922557771 0.698364430552} O3 5 1
14 {} {0.26391832411 0.505363676801 0.726795546295} Si3 6 1
14 {} {0.555044621449 0.653315008635 0.367929320636} Si4 7 1
1 {} {0.336827251767 0.101988910538 0.649231671663} H1 8 1
1 {} {0.208014362748 0.239687817249 0.49139674627} H2 9 1
1 {} {0.641768498859 0.274206211134 0.318946979237} H3 10 1
1 {} {0.682817810108 0.374223695845 0.538106401171} H4 11 1
1 {} {0.115191095241 0.518227239358 0.724954006647} H5 12 1
1 {} {0.322469796971 0.541299294518 0.858417458846} H6 13 1
1 {} {0.424877326593 0.718574167828 0.331383990525} H7 14 1
1 {} {0.658212726585 0.680169286875 0.261283848308} H8 15 1
1 {} {0.608763713033 0.710340464554 0.497396729057} H10 16 1
8 {} {0.325206558027 0.60394498359 0.610227385033} O 17 1
1 {} {0.263853243353 0.671565086885 0.572360441975} 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