iterations/neb0_image04_iter167.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 {} {0.465914496528 0.248964487556 0.487573213547} O1 1 1
14 {} {0.325960708858 0.230696582288 0.571538761677} Si1 2 1
14 {} {0.590319222347 0.345365839323 0.442782845841} Si2 3 1
8 {} {0.539249140509 0.497985741297 0.41218288803} O2 4 1
8 {} {0.299118036453 0.352704822662 0.676780927712} O3 5 1
14 {} {0.256553196685 0.509288310892 0.706676214362} Si3 6 1
14 {} {0.556050525815 0.661411674696 0.398573998472} Si4 7 1
1 {} {0.338523739939 0.106291027574 0.651812623596} H1 8 1
1 {} {0.215195283407 0.219383841658 0.471637217131} H2 9 1
1 {} {0.648602737796 0.290248214164 0.317429682873} H3 10 1
1 {} {0.691994627598 0.344115347858 0.55284745627} H4 11 1
1 {} {0.110945133099 0.518166208967 0.73803699565} H5 12 1
1 {} {0.342046139182 0.554598605475 0.819735210149} H6 13 1
1 {} {0.429450290957 0.732487217984 0.417777492037} H7 14 1
1 {} {0.607248475225 0.691402925264 0.262059315516} H8 15 1
1 {} {0.650473659664 0.710512185471 0.501635121875} H10 16 1
8 {} {0.295106626419 0.591709223371 0.569108482763} O 17 1
1 {} {0.247334007752 0.667185597311 0.532869619354} 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