iterations/neb0_image03_iter116.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 {} {0.466242809988 0.239838934258 0.486197208063} O1 1 1
14 {} {0.328514513726 0.235723327901 0.575811034087} Si1 2 1
14 {} {0.586723126506 0.33918999466 0.434183372664} Si2 3 1
8 {} {0.526165429138 0.482619417711 0.384562394763} O2 4 1
8 {} {0.322289402876 0.36205553862 0.679839083338} O3 5 1
14 {} {0.269476059417 0.512878211741 0.715181472091} Si3 6 1
14 {} {0.538530259964 0.647283057896 0.379237850344} Si4 7 1
1 {} {0.330713944547 0.109591304772 0.655270942047} H1 8 1
1 {} {0.210765493087 0.239315411278 0.484235148006} H2 9 1
1 {} {0.649999055214 0.270639173451 0.318571561124} H3 10 1
1 {} {0.683604618552 0.360170491509 0.546171194915} H4 11 1
1 {} {0.12121106776 0.515360523167 0.723092064957} H5 12 1
1 {} {0.331971628364 0.554128958108 0.843246493423} H6 13 1
1 {} {0.406796649266 0.710207899454 0.353063274035} H7 14 1
1 {} {0.630328111304 0.682014271686 0.266348877695} H8 15 1
1 {} {0.593877894995 0.700362776314 0.507129060401} H10 16 1
8 {} {0.320902286518 0.609534180023 0.590056158514} O 17 1
1 {} {0.291973782103 0.701604515775 0.588860758551} 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