iterations/neb0_image03_iter248.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 {} {0.45623722683 0.267461141707 0.488749138686} O1 1 1
14 {} {0.323577956689 0.239698652967 0.580702924287} Si1 2 1
14 {} {0.584441879118 0.350058665551 0.429732755818} Si2 3 1
8 {} {0.535977830325 0.493983933969 0.368320167119} O2 4 1
8 {} {0.3037184272 0.353464531122 0.696556001586} O3 5 1
14 {} {0.25443607607 0.504756536794 0.738229912417} Si3 6 1
14 {} {0.564854044784 0.656762460879 0.362325948729} Si4 7 1
1 {} {0.341232675872 0.10941358415 0.648905695116} H1 8 1
1 {} {0.206150603267 0.239345752201 0.48915496925} H2 9 1
1 {} {0.643818647156 0.269055348139 0.319359084938} H3 10 1
1 {} {0.683151581218 0.375146017391 0.53969054381} H4 11 1
1 {} {0.10574482586 0.505888494638 0.74233165539} H5 12 1
1 {} {0.316990304688 0.538255401999 0.868165933183} H6 13 1
1 {} {0.434069668496 0.723382676154 0.33131479863} H7 14 1
1 {} {0.66374302889 0.686351938449 0.254680555834} H8 15 1
1 {} {0.620288913702 0.707133718024 0.491595530662} H10 16 1
8 {} {0.308938175054 0.620550837619 0.632586344237} O 17 1
1 {} {0.262714299931 0.631808373915 0.548655663018} 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