iterations/neb0_image02_iter154.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.46462035354 0.248817717819 0.488048732803} O1 1 1
14 {} {0.328714368548 0.23990861187 0.579809455438} Si1 2 1
14 {} {0.586852256389 0.341453630551 0.430223715825} Si2 3 1
8 {} {0.529349192812 0.48323866527 0.371275907022} O2 4 1
8 {} {0.320587253927 0.364042043243 0.686671221651} O3 5 1
14 {} {0.253236079569 0.509653832189 0.723619817707} Si3 6 1
14 {} {0.548184107705 0.646573618189 0.36522012056} Si4 7 1
1 {} {0.335092344788 0.112399174229 0.65608628345} H1 8 1
1 {} {0.21106432889 0.243471379832 0.488545819359} H2 9 1
1 {} {0.650884147664 0.266724964977 0.319469677065} H3 10 1
1 {} {0.684149955125 0.37088291143 0.53895772899} H4 11 1
1 {} {0.107001939279 0.491951143197 0.741300882894} H5 12 1
1 {} {0.321928753845 0.55770512012 0.846875698127} H6 13 1
1 {} {0.416916091446 0.706110664554 0.326912251454} H7 14 1
1 {} {0.653413648392 0.683775072895 0.266174723797} H8 15 1
1 {} {0.587980703526 0.701520198074 0.499132077427} H10 16 1
8 {} {0.269349259408 0.620090861705 0.600370999386} O 17 1
1 {} {0.340761306246 0.684198327222 0.602363015009} 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 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
	IgtJ	int	0
	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end