iterations/neb0_image09_iter241.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 {} {0.472637311389 0.214954591477 0.494216487026} O1 1 1
14 {} {0.333282814212 0.214977411542 0.581617296242} Si1 2 1
14 {} {0.606605342495 0.295635106304 0.445661534063} Si2 3 1
8 {} {0.570516882034 0.451135341993 0.405378062826} O2 4 1
8 {} {0.322462720476 0.349595071672 0.675514039614} O3 5 1
14 {} {0.30068851156 0.512844535221 0.672528200991} Si3 6 1
14 {} {0.511906546868 0.596879315217 0.452471060848} Si4 7 1
1 {} {0.333952817728 0.0968833340939 0.671623689523} H1 8 1
1 {} {0.219078145662 0.210711297566 0.48595437836} H2 9 1
1 {} {0.658997045537 0.228482422903 0.324334023599} H3 10 1
1 {} {0.70592681533 0.295234556362 0.556588936113} H4 11 1
1 {} {0.15594178422 0.543889433985 0.659465523352} H5 12 1
1 {} {0.358695938002 0.566898960347 0.79825349381} H6 13 1
1 {} {0.315156060115 0.91615405169 0.433901510348} H7 14 1
1 {} {0.474858919524 0.673007103235 0.330503952128} H8 15 1
1 {} {0.614998266222 0.666817573287 0.534029371308} H10 16 1
8 {} {0.375474599205 0.579664544112 0.542772107092} O 17 1
1 {} {0.278905613391 0.858753291779 0.466243957264} 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