iterations/neb0_image09_iter158.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471524164683 0.217137949729 0.494355577278} O1 1 1
14 {} {0.333877698297 0.215354341187 0.583014194791} Si1 2 1
14 {} {0.605249119525 0.299017051636 0.4444565382} Si2 3 1
8 {} {0.566890476781 0.452484411986 0.400182659676} O2 4 1
8 {} {0.32409311616 0.349949972245 0.677973477059} O3 5 1
14 {} {0.29906065823 0.512310043357 0.672742194103} Si3 6 1
14 {} {0.509523227168 0.598146327664 0.451614185456} Si4 7 1
1 {} {0.336195794692 0.0966634019842 0.671908847047} H1 8 1
1 {} {0.21860236572 0.213058533698 0.489135865838} H2 9 1
1 {} {0.65960749844 0.229086541053 0.325275887297} H3 10 1
1 {} {0.704225953667 0.302871456351 0.556261284274} H4 11 1
1 {} {0.153738870207 0.540628994036 0.657733175396} H5 12 1
1 {} {0.355090915978 0.569125860031 0.798452707022} H6 13 1
1 {} {0.319941620797 0.900053049409 0.423201971207} H7 14 1
1 {} {0.473144315034 0.677925612828 0.331809849186} H8 15 1
1 {} {0.614267123658 0.664674501035 0.53426546295} H10 16 1
8 {} {0.373498176701 0.578907497489 0.542695936468} O 17 1
1 {} {0.291555021889 0.855122376038 0.475977951268} 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
14 6 0 0
16 5 0 0
15 6 0 0
16 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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