iterations/neb0_image07_iter128.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image07

@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 {} {0.469592180462 0.22692521984 0.491330289229} O1 1 1
14 {} {0.330125355591 0.222336263654 0.578110112863} Si1 2 1
14 {} {0.605517227915 0.309075662389 0.447896156526} Si2 3 1
8 {} {0.574160955264 0.465435690616 0.408464457156} O2 4 1
8 {} {0.32125634694 0.352099123267 0.679308116339} O3 5 1
14 {} {0.297033113657 0.515132858406 0.669729665397} Si3 6 1
14 {} {0.503236647378 0.608322248024 0.448645216318} Si4 7 1
1 {} {0.33017315753 0.0992919941401 0.661158713914} H1 8 1
1 {} {0.214468639906 0.223346465494 0.483813694085} H2 9 1
1 {} {0.658109836254 0.241849374397 0.325960802885} H3 10 1
1 {} {0.703494724065 0.31149044832 0.561230355678} H4 11 1
1 {} {0.151080642191 0.542257857784 0.662800338751} H5 12 1
1 {} {0.360163492 0.576551307833 0.78982544405} H6 13 1
1 {} {0.348063001437 0.840045683557 0.443149938085} H7 14 1
1 {} {0.470419449001 0.677269248911 0.321869899847} H8 15 1
1 {} {0.593890820411 0.692190032699 0.533807402949} H10 16 1
8 {} {0.364499215934 0.576304162144 0.531868843648} O 17 1
1 {} {0.31480128178 0.792594258953 0.492088483365} 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