iterations/neb0_image04_iter30.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 {} {0.469493031334 0.22791553624 0.483503202432} O1 1 1
14 {} {0.333040300393 0.236208708304 0.572095666344} Si1 2 1
14 {} {0.593005696277 0.328988614982 0.436238055957} Si2 3 1
8 {} {0.533154778833 0.47901303152 0.394653082977} O2 4 1
8 {} {0.332483478349 0.377590780198 0.658913990683} O3 5 1
14 {} {0.277828481825 0.523658555145 0.699538093032} Si3 6 1
14 {} {0.510077163695 0.647338211359 0.404198809774} Si4 7 1
1 {} {0.330234193613 0.11693735288 0.662085033705} H1 8 1
1 {} {0.21598921858 0.233740757619 0.481035137644} H2 9 1
1 {} {0.662906233842 0.24698376778 0.328591291602} H3 10 1
1 {} {0.691506009572 0.331448939134 0.551223403279} H4 11 1
1 {} {0.132149798272 0.519293955328 0.705413763613} H5 12 1
1 {} {0.340120329101 0.559148185211 0.826377994618} H6 13 1
1 {} {0.389628460802 0.735595779033 0.399811425213} H7 14 1
1 {} {0.567675915463 0.688732854489 0.272253570474} H8 15 1
1 {} {0.584503471318 0.680148315596 0.52655804581} H10 16 1
8 {} {0.330990147551 0.622044623888 0.578876616744} O 17 1
1 {} {0.315299422823 0.717729994657 0.549690826135} 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