iterations/neb0_image03_iter256.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.457156793046 0.267458720407 0.487504808531} O1 1 1
14 {} {0.323854137921 0.240712515635 0.57913215396} Si1 2 1
14 {} {0.586285777136 0.349601059411 0.42988619897} Si2 3 1
8 {} {0.537999715264 0.493928052213 0.368498068309} O2 4 1
8 {} {0.303496542432 0.35526830941 0.694088110529} O3 5 1
14 {} {0.252792604465 0.50564358455 0.738107750429} Si3 6 1
14 {} {0.564641874475 0.656570610156 0.363703830043} Si4 7 1
1 {} {0.341648286249 0.110907299305 0.649491981914} H1 8 1
1 {} {0.205264868163 0.238696307533 0.488288814275} H2 9 1
1 {} {0.644506003287 0.269297519228 0.319054205629} H3 10 1
1 {} {0.682679260422 0.373647356041 0.541064166972} H4 11 1
1 {} {0.104029945897 0.503484551037 0.745545090436} H5 12 1
1 {} {0.317080793787 0.539890095998 0.866790150154} H6 13 1
1 {} {0.43358134264 0.721967656435 0.335919497827} H7 14 1
1 {} {0.661516870756 0.688146520042 0.254011154137} H8 15 1
1 {} {0.623389358793 0.70549305719 0.491664707464} H10 16 1
8 {} {0.306014127191 0.622566259262 0.63275969951} O 17 1
1 {} {0.264147843739 0.629238587883 0.545547211504} 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