iterations/neb0_image08_iter98.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.471413054687 0.218975745275 0.489749196465} O1 1 1
14 {} {0.332730042868 0.220860725079 0.5778391051} Si1 2 1
14 {} {0.603033507094 0.307091544947 0.444681249905} Si2 3 1
8 {} {0.561143308702 0.459651625199 0.400452261554} O2 4 1
8 {} {0.3286144229 0.351799222933 0.678237041386} O3 5 1
14 {} {0.298780804313 0.513589463152 0.675799747835} Si3 6 1
14 {} {0.504811525697 0.604595103699 0.453424728465} Si4 7 1
1 {} {0.329619072254 0.0993697897848 0.6629319077} H1 8 1
1 {} {0.217558846818 0.226871899438 0.483265146047} H2 9 1
1 {} {0.663357999953 0.243883461865 0.325030463619} H3 10 1
1 {} {0.697620520203 0.314002327031 0.5597377829} H4 11 1
1 {} {0.15228104427 0.538264776719 0.665846767229} H5 12 1
1 {} {0.356438607147 0.570488473037 0.800582784446} H6 13 1
1 {} {0.332756348734 0.8478087232 0.418488208897} H7 14 1
1 {} {0.473548659497 0.683398957401 0.331966115361} H8 15 1
1 {} {0.608776456826 0.671439431717 0.537136380105} H10 16 1
8 {} {0.36903787683 0.584113382988 0.544475800273} O 17 1
1 {} {0.308564039113 0.816313328487 0.481413266263} 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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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
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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 9 2 {0 0 0} 0
@end
@Columns Subset
	Color	string	{{#65d9f0}}
	Criteria	string	{{}}
	DisplayLine	int	0
	IeqJ	int	1
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	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end