iterations/neb0_image04_iter99.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 {} {0.467424343255 0.233320437529 0.488766546208} O1 1 1
14 {} {0.329265233372 0.228911389386 0.577423965643} Si1 2 1
14 {} {0.583501348577 0.340072711643 0.440266226354} Si2 3 1
8 {} {0.517595757296 0.484837396334 0.402993000057} O2 4 1
8 {} {0.322755317099 0.35739916612 0.680793548505} O3 5 1
14 {} {0.278881559064 0.513804147672 0.701007090017} Si3 6 1
14 {} {0.526678163766 0.650316226657 0.401262666055} Si4 7 1
1 {} {0.329463911593 0.104060688031 0.658598345912} H1 8 1
1 {} {0.212324325586 0.233393503488 0.485100848922} H2 9 1
1 {} {0.646250538819 0.283289474469 0.318457321154} H3 10 1
1 {} {0.682891408752 0.350749309199 0.551187704951} H4 11 1
1 {} {0.130748991181 0.531789609697 0.693883167497} H5 12 1
1 {} {0.341247976364 0.560581758514 0.827375296304} H6 13 1
1 {} {0.403352693103 0.733115167726 0.393463485546} H7 14 1
1 {} {0.593256948412 0.682074253558 0.270914905514} H8 15 1
1 {} {0.605243993507 0.699864419159 0.518870141231} H10 16 1
8 {} {0.342830170673 0.603990027137 0.578182286301} O 17 1
1 {} {0.296373422942 0.680948260718 0.54251143972} 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