iterations/neb0_image05_iter4.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 {} {0.470304182001 0.230429419022 0.483608064737} O1 1 1
14 {} {0.331388853388 0.234325417594 0.573096379631} Si1 2 1
14 {} {0.603372288373 0.310065084141 0.439542969462} Si2 3 1
8 {} {0.5632119333 0.463202012755 0.381037278502} O2 4 1
8 {} {0.331171468887 0.361050115417 0.664578308629} O3 5 1
14 {} {0.275252152354 0.515248128169 0.707155229182} Si3 6 1
14 {} {0.51780137642 0.614764615559 0.410994446412} Si4 7 1
1 {} {0.330131754718 0.116487419816 0.662210830757} H1 8 1
1 {} {0.216077562008 0.235203456463 0.479900412432} H2 9 1
1 {} {0.666819450272 0.237335500513 0.327912378549} H3 10 1
1 {} {0.694449553846 0.327829307693 0.554815396629} H4 11 1
1 {} {0.130953931718 0.508815846749 0.70592988098} H5 12 1
1 {} {0.343797847616 0.551165836965 0.828675869483} H6 13 1
1 {} {0.353329610307 0.792387398723 0.372841191038} H7 14 1
1 {} {0.554387052023 0.6922710129 0.289779048491} H8 15 1
1 {} {0.58410149372 0.677709977686 0.520613416444} H10 16 1
8 {} {0.321552372762 0.624430129431 0.581855908329} O 17 1
1 {} {0.321983258861 0.779797279957 0.546510989957} 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