iterations/neb0_image03_iter102.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 {} {0.466779719463 0.237011607106 0.485043408918} O1 1 1
14 {} {0.32912727106 0.235733637093 0.574160493833} Si1 2 1
14 {} {0.587016928633 0.336953157415 0.434590021992} Si2 3 1
8 {} {0.526454742976 0.480284539245 0.385609186862} O2 4 1
8 {} {0.32515619749 0.364539772285 0.676239955405} O3 5 1
14 {} {0.270196806663 0.514464815301 0.712687520683} Si3 6 1
14 {} {0.536042286533 0.645462808082 0.381881867752} Si4 7 1
1 {} {0.329677457301 0.112301735376 0.656852932076} H1 8 1
1 {} {0.212228089886 0.239046039829 0.48170949493} H2 9 1
1 {} {0.652654012486 0.271541013795 0.3187494949} H3 10 1
1 {} {0.683175788604 0.356422384763 0.547016602513} H4 11 1
1 {} {0.120995649915 0.514740006208 0.723092019353} H5 12 1
1 {} {0.334314830108 0.556774963395 0.840397614301} H6 13 1
1 {} {0.40194085801 0.705761273606 0.357970650716} H7 14 1
1 {} {0.623987647448 0.684449186961 0.268379495362} H8 15 1
1 {} {0.593125693912 0.697454564685 0.508959066829} H10 16 1
8 {} {0.318996682259 0.612533056794 0.588183511582} O 17 1
1 {} {0.298215462429 0.707043404042 0.589534642108} 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