./iterations/neb0_image02_iter185.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 {} {0.463671245349 0.254270159927 0.490771897574} O1 1 1
14 {} {0.328449933875 0.239688911163 0.582116577401} Si1 2 1
14 {} {0.586005289002 0.344586597308 0.429753243011} Si2 3 1
8 {} {0.5289722525 0.486419184847 0.369680150453} O2 4 1
8 {} {0.318712513306 0.36099907566 0.692229907956} O3 5 1
14 {} {0.250574910433 0.507278822169 0.726647942294} Si3 6 1
14 {} {0.551774223886 0.649475585814 0.361616940527} Si4 7 1
1 {} {0.338119765417 0.111067021519 0.65606570232} H1 8 1
1 {} {0.209321172069 0.241662121275 0.492286376963} H2 9 1
1 {} {0.64636414045 0.26644011715 0.318797064345} H3 10 1
1 {} {0.684182739506 0.373471038433 0.538382814773} H4 11 1
1 {} {0.103714847898 0.491163766748 0.742174826039} H5 12 1
1 {} {0.317617631903 0.556167252867 0.850356485431} H6 13 1
1 {} {0.424799444821 0.714381249505 0.318477421829} H7 14 1
1 {} {0.660203338413 0.681207612378 0.264155601036} H8 15 1
1 {} {0.590128682197 0.702080630749 0.496667194769} H10 16 1
8 {} {0.267089030152 0.614508574278 0.601985375422} O 17 1
1 {} {0.340384948414 0.677650206828 0.598892624132} 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