iterations/neb0_image06_iter259.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.473168494486 0.239747515742 0.491342742458} O1 1 1
14 {} {0.327245305838 0.217769648341 0.56317258083} Si1 2 1
14 {} {0.607973526073 0.328518485757 0.465482627512} Si2 3 1
8 {} {0.577678863696 0.484722813869 0.500873720993} O2 4 1
8 {} {0.279081099397 0.353910293489 0.641387575221} O3 5 1
14 {} {0.281070629919 0.516609414334 0.652784165395} Si3 6 1
14 {} {0.490630063857 0.614726309174 0.452331841474} Si4 7 1
1 {} {0.337753752236 0.110958129821 0.666332116124} H1 8 1
1 {} {0.229612417802 0.184253220462 0.455479287537} H2 9 1
1 {} {0.646366648698 0.320308369821 0.321950104161} H3 10 1
1 {} {0.715099334317 0.283132134859 0.556453265253} H4 11 1
1 {} {0.146156279408 0.551485368733 0.705840599782} H5 12 1
1 {} {0.382822120058 0.571141913062 0.745931223096} H6 13 1
1 {} {0.390803897328 0.802179049692 0.518164918568} H7 14 1
1 {} {0.474242156719 0.630608964257 0.306083809663} H8 15 1
1 {} {0.594394841057 0.720184129912 0.48759605267} H10 16 1
8 {} {0.328969072789 0.578516501783 0.506028541244} O 17 1
1 {} {0.327017493195 0.763745763016 0.49382305972} 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