iterations/neb0_image06_iter170.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.47444748127 0.227196172816 0.486382068738} O1 1 1
14 {} {0.331657257988 0.22131294721 0.567303840708} Si1 2 1
14 {} {0.608241046523 0.315340798936 0.453021734817} Si2 3 1
8 {} {0.567908766003 0.472107665113 0.446628440188} O2 4 1
8 {} {0.304711749838 0.354626644377 0.660750088895} O3 5 1
14 {} {0.285586623077 0.51786471797 0.656879905347} Si3 6 1
14 {} {0.485522344699 0.611964015767 0.444835134329} Si4 7 1
1 {} {0.337979184351 0.106372087007 0.659623340325} H1 8 1
1 {} {0.224927591143 0.206379116586 0.465275798105} H2 9 1
1 {} {0.662413515456 0.282380365339 0.317744622141} H3 10 1
1 {} {0.707885142335 0.295538336046 0.562611374493} H4 11 1
1 {} {0.142848290886 0.542349668154 0.69676934392} H5 12 1
1 {} {0.374675484565 0.583330379453 0.757212606672} H6 13 1
1 {} {0.392824691025 0.818702876283 0.515179895184} H7 14 1
1 {} {0.470590256349 0.657257234905 0.30405899246} H8 15 1
1 {} {0.579427573056 0.703766839785 0.519301419314} H10 16 1
8 {} {0.331383565754 0.575597123033 0.507863786182} O 17 1
1 {} {0.327055373949 0.780430844508 0.509615655567} 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