iterations/neb0_image04_iter130.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 {} {0.466184650002 0.24017219888 0.48889870479} O1 1 1
14 {} {0.327505883239 0.228045748054 0.575033247882} Si1 2 1
14 {} {0.586590622131 0.341632340692 0.440885208396} Si2 3 1
8 {} {0.526119136648 0.490170655045 0.407772758128} O2 4 1
8 {} {0.314653418346 0.354093132643 0.680712194911} O3 5 1
14 {} {0.275565429764 0.51143272441 0.701068280839} Si3 6 1
14 {} {0.534866163802 0.655452853438 0.40185086236} Si4 7 1
1 {} {0.331491446533 0.102264841924 0.654837779631} H1 8 1
1 {} {0.2093819428 0.229259333588 0.483246386178} H2 9 1
1 {} {0.644633303489 0.279305204839 0.31895724162} H3 10 1
1 {} {0.686612429823 0.354237155535 0.550814356331} H4 11 1
1 {} {0.128126303373 0.527290031391 0.702625642196} H5 12 1
1 {} {0.340521442731 0.557154020447 0.826026885824} H6 13 1
1 {} {0.408857846039 0.736109288566 0.39810258858} H7 14 1
1 {} {0.594880574305 0.68584680106 0.26976512116} H8 15 1
1 {} {0.619085084408 0.703717905894 0.514836108131} H10 16 1
8 {} {0.334018224232 0.601628482544 0.575349064242} O 17 1
1 {} {0.280992159618 0.674705198126 0.540275575869} 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