iterations/neb0_image03_iter157.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 {} {0.459396273739 0.258277539247 0.493202366458} O1 1 1
14 {} {0.324938458191 0.234707196223 0.583200864894} Si1 2 1
14 {} {0.581841201959 0.348096800379 0.432799364156} Si2 3 1
8 {} {0.525805835847 0.491222183547 0.375098764117} O2 4 1
8 {} {0.310239080949 0.349216027385 0.69862065827} O3 5 1
14 {} {0.263209718245 0.504761494913 0.728728246731} Si3 6 1
14 {} {0.556059679003 0.653663095684 0.366829445956} Si4 7 1
1 {} {0.337412635471 0.101905648022 0.648407822754} H1 8 1
1 {} {0.208182521901 0.23974629798 0.491968470719} H2 9 1
1 {} {0.64110589236 0.273802327931 0.319612296651} H3 10 1
1 {} {0.68340279067 0.374196140554 0.537928800697} H4 11 1
1 {} {0.114480092482 0.517897213126 0.725260031908} H5 12 1
1 {} {0.321969585254 0.539776173331 0.860665099692} H6 13 1
1 {} {0.426516174452 0.720917620058 0.329557126595} H7 14 1
1 {} {0.659902779614 0.680719092289 0.259831362309} H8 15 1
1 {} {0.608539363596 0.710039583286 0.49679571337} H10 16 1
8 {} {0.324717089362 0.606359044349 0.611936383025} O 17 1
1 {} {0.26236702258 0.667214573448 0.570614986026} 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
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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