iterations/neb0_image04_iter60.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 {} {0.467867153574 0.226895362378 0.482267507455} O1 1 1
14 {} {0.330583072499 0.233846100227 0.572854757432} Si1 2 1
14 {} {0.587060303795 0.332681858393 0.438282294908} Si2 3 1
8 {} {0.521193253919 0.478539608657 0.400737986215} O2 4 1
8 {} {0.329810524226 0.367678285269 0.668386810594} O3 5 1
14 {} {0.277779700881 0.519444759321 0.700855707925} Si3 6 1
14 {} {0.522317011521 0.64386028175 0.404707523587} Si4 7 1
1 {} {0.33115772896 0.117947577168 0.665048194443} H1 8 1
1 {} {0.212805754778 0.233464867418 0.480928432425} H2 9 1
1 {} {0.653720547109 0.271568133722 0.319117648661} H3 10 1
1 {} {0.686073886834 0.347792161978 0.550875503206} H4 11 1
1 {} {0.1290943397 0.527410617958 0.702664490569} H5 12 1
1 {} {0.338641054438 0.563538073857 0.82873477632} H6 13 1
1 {} {0.395758915238 0.724886256877 0.396156348858} H7 14 1
1 {} {0.579642060713 0.684595296628 0.275264606178} H8 15 1
1 {} {0.600657815474 0.692426995512 0.522303709268} H10 16 1
8 {} {0.337418110843 0.609705085923 0.577712560946} O 17 1
1 {} {0.308504893466 0.696236643741 0.544159145139} 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