iterations/neb0_image03_iter206.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 {} {0.458061659795 0.264912121068 0.492071075795} O1 1 1
14 {} {0.324288918768 0.237202075826 0.582189156124} Si1 2 1
14 {} {0.582888846642 0.350785630322 0.430661404638} Si2 3 1
8 {} {0.531520207315 0.494196508301 0.370122077947} O2 4 1
8 {} {0.306351007342 0.350081234141 0.700080188111} O3 5 1
14 {} {0.259337318298 0.503981632127 0.734893150685} Si3 6 1
14 {} {0.562124524058 0.656176525932 0.362440657811} Si4 7 1
1 {} {0.339785989577 0.105464439849 0.649127766552} H1 8 1
1 {} {0.20606430547 0.239750528985 0.491038700838} H2 9 1
1 {} {0.64052736195 0.270113543253 0.32017202817} H3 10 1
1 {} {0.683165427336 0.375887441438 0.537946330844} H4 11 1
1 {} {0.109891374127 0.512777050763 0.733361953029} H5 12 1
1 {} {0.317535279687 0.536290970888 0.867594197575} H6 13 1
1 {} {0.435081087186 0.725105319891 0.325577333303} H7 14 1
1 {} {0.663227842067 0.682359233881 0.256090464184} H8 15 1
1 {} {0.611490609262 0.708418724318 0.49322664736} H10 16 1
8 {} {0.320397310557 0.613073359288 0.626029909183} O 17 1
1 {} {0.258347138085 0.645941720162 0.558434699563} 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