iterations/neb0_image03_iter24.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 {} {0.469768515085 0.232002751092 0.479382367405} O1 1 1
14 {} {0.331495670057 0.24099927287 0.567918799404} Si1 2 1
14 {} {0.595992199938 0.329446694905 0.43355247825} Si2 3 1
8 {} {0.541196964483 0.477723440279 0.382663486368} O2 4 1
8 {} {0.332100663558 0.376748127161 0.660421070301} O3 5 1
14 {} {0.274235484808 0.522100504044 0.709114419376} Si3 6 1
14 {} {0.519476875559 0.642675163953 0.389527168732} Si4 7 1
1 {} {0.326007497753 0.118654182097 0.654866482922} H1 8 1
1 {} {0.214698305552 0.242900101107 0.474231827237} H2 9 1
1 {} {0.667211927065 0.246029279745 0.328939897524} H3 10 1
1 {} {0.689936018884 0.336694185361 0.552590179689} H4 11 1
1 {} {0.128132574694 0.507496156405 0.719786589741} H5 12 1
1 {} {0.341475232438 0.549921950859 0.837601411739} H6 13 1
1 {} {0.387921203324 0.713184598636 0.374296797162} H7 14 1
1 {} {0.5883029693 0.696423141436 0.271215424809} H8 15 1
1 {} {0.573840043045 0.681053654317 0.519608885062} H10 16 1
8 {} {0.309168820179 0.627890704804 0.589260277954} O 17 1
1 {} {0.319125163627 0.73057405992 0.586080426441} 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