iterations/neb0_image01_iter188.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.464683692537 0.254956868262 0.477144697364} O1 1 1
14 {} {0.327254063419 0.251130454517 0.566880918983} Si1 2 1
14 {} {0.597723610836 0.336201440479 0.426892006771} Si2 3 1
8 {} {0.556580194444 0.47677748124 0.35238261661} O2 4 1
8 {} {0.324961031413 0.376357686403 0.673308924486} O3 5 1
14 {} {0.255847612983 0.513096558608 0.732986794437} Si3 6 1
14 {} {0.537827411906 0.640103975819 0.362164772825} Si4 7 1
1 {} {0.327139452468 0.124182206586 0.644207812501} H1 8 1
1 {} {0.210342885151 0.259445575825 0.474768419318} H2 9 1
1 {} {0.666658683817 0.250137617508 0.327397645789} H3 10 1
1 {} {0.684149703058 0.367226874164 0.544559310173} H4 11 1
1 {} {0.109444580137 0.494178026684 0.751025650819} H5 12 1
1 {} {0.32613216853 0.54102226762 0.861379099597} H6 13 1
1 {} {0.400791496263 0.677615314877 0.317891499356} H7 14 1
1 {} {0.639454889052 0.707297933197 0.276353087271} H8 15 1
1 {} {0.556705190064 0.685105429917 0.504299632338} H10 16 1
8 {} {0.268282078765 0.640113101887 0.627981068817} O 17 1
1 {} {0.356107177699 0.677569026148 0.609433939488} 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
12 5 0 0
1 0 0 0
2 0 0 0
16 5 0 0
4 1 0 0
3 2 0 0
17 16 0 0
11 5 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 12 5 {0 0 0} 0
1 0 1 {0 0 0} 0
2 0 2 {0 0 0} 0
3 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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