iterations/neb0_image04_iter240.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.464924106424 0.260510083361 0.490517390604} O1 1 1
14 {} {0.324826058622 0.229075830977 0.569067621357} Si1 2 1
14 {} {0.595758611903 0.348505626268 0.446864919358} Si2 3 1
8 {} {0.553272842275 0.505123372459 0.425018107059} O2 4 1
8 {} {0.286861215608 0.347339220787 0.676668938237} O3 5 1
14 {} {0.244668662668 0.50367812091 0.702003789934} Si3 6 1
14 {} {0.57719328296 0.665808132673 0.399907522268} Si4 7 1
1 {} {0.343134293978 0.104194671799 0.646427879753} H1 8 1
1 {} {0.217790160366 0.214711979431 0.467216849456} H2 9 1
1 {} {0.64780497016 0.290936625042 0.319139716939} H3 10 1
1 {} {0.699954437582 0.342151259085 0.554406470082} H4 11 1
1 {} {0.105417664498 0.512320489315 0.756578607065} H5 12 1
1 {} {0.344294098434 0.559324172154 0.79802714949} H6 13 1
1 {} {0.450024026063 0.736814319208 0.432558155159} H7 14 1
1 {} {0.615053624943 0.690713374821 0.257845966834} H8 15 1
1 {} {0.688852869786 0.715981588982 0.486140743591} H10 16 1
8 {} {0.24938114991 0.580898582095 0.556033034793} O 17 1
1 {} {0.200873897057 0.664430384795 0.546635349757} 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
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5 4 1 {0 0 0} 0
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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