iterations/neb0_image04_iter174.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 {} {0.466272890752 0.250548554834 0.48816057606} O1 1 1
14 {} {0.325709842569 0.23015316596 0.571336913681} Si1 2 1
14 {} {0.591565973324 0.34682218926 0.442678918607} Si2 3 1
8 {} {0.540653151886 0.498401635215 0.413166819984} O2 4 1
8 {} {0.296844589557 0.351012748659 0.677585320719} O3 5 1
14 {} {0.256391051564 0.507500151027 0.706216031457} Si3 6 1
14 {} {0.558169599776 0.661200371494 0.398448534598} Si4 7 1
1 {} {0.33878847436 0.105563658442 0.651516850466} H1 8 1
1 {} {0.215060926781 0.219459675684 0.471646247882} H2 9 1
1 {} {0.648044085142 0.291415318383 0.316711994819} H3 10 1
1 {} {0.691362655963 0.344456073298 0.553283987283} H4 11 1
1 {} {0.110964049585 0.517907975457 0.739707378567} H5 12 1
1 {} {0.341526535322 0.554852419362 0.81900312079} H6 13 1
1 {} {0.431022555311 0.732871617658 0.41781661559} H7 14 1
1 {} {0.608613656025 0.691266105163 0.261704875545} H8 15 1
1 {} {0.65375695181 0.711254084314 0.500365271563} H10 16 1
8 {} {0.292352711483 0.590923525405 0.567995060856} O 17 1
1 {} {0.242986344456 0.666908584449 0.533713555702} 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