iterations/neb0_image05_iter75.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 {} {0.468578210909 0.223144804454 0.486043074208} O1 1 1
14 {} {0.331582364379 0.225729109229 0.57445743245} Si1 2 1
14 {} {0.58946183797 0.329081909177 0.443320369929} Si2 3 1
8 {} {0.527792070545 0.477076737193 0.417359305817} O2 4 1
8 {} {0.328545997716 0.358147330882 0.674158455739} O3 5 1
14 {} {0.289129519944 0.516511147448 0.683739147676} Si3 6 1
14 {} {0.503565812224 0.644237279594 0.428773048877} Si4 7 1
1 {} {0.327664512016 0.107245792051 0.662654511558} H1 8 1
1 {} {0.215557958135 0.232816123902 0.482966559676} H2 9 1
1 {} {0.653135556024 0.276649106876 0.318752861764} H3 10 1
1 {} {0.686708036642 0.338523177986 0.556005332754} H4 11 1
1 {} {0.142090402117 0.539864794989 0.677820120142} H5 12 1
1 {} {0.351022744137 0.57214269856 0.807709997673} H6 13 1
1 {} {0.393305883225 0.767005811845 0.431297360967} H7 14 1
1 {} {0.533520646232 0.677109659351 0.286875745889} H8 15 1
1 {} {0.599114050455 0.696238246361 0.532302395273} H10 16 1
8 {} {0.346216533045 0.598601433298 0.549184158767} O 17 1
1 {} {0.323093966817 0.692392782611 0.517638105709} 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