iterations/neb0_image01_iter129.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 {} {0.467040610342 0.246034907965 0.474583816525} O1 1 1
14 {} {0.328020543837 0.250009069174 0.561651966522} Si1 2 1
14 {} {0.598716177518 0.333000362124 0.42925831437} Si2 3 1
8 {} {0.554192099279 0.475961034711 0.362258067542} O2 4 1
8 {} {0.329566025587 0.379159154825 0.662821570072} O3 5 1
14 {} {0.261350818839 0.514360663111 0.726888398994} Si3 6 1
14 {} {0.532893704659 0.638853381217 0.369774407546} Si4 7 1
1 {} {0.321433296848 0.125886997819 0.643089736111} H1 8 1
1 {} {0.212669556186 0.259726689166 0.468026265325} H2 9 1
1 {} {0.669852678674 0.253324079674 0.326172117045} H3 10 1
1 {} {0.683482720686 0.35965765745 0.548980678806} H4 11 1
1 {} {0.116263092711 0.491985524204 0.7485630149} H5 12 1
1 {} {0.335253643473 0.541718816197 0.853238497933} H6 13 1
1 {} {0.392061860586 0.67338603792 0.335935058597} H7 14 1
1 {} {0.625439044457 0.705266019614 0.273899694327} H8 15 1
1 {} {0.562860263566 0.688487535573 0.508262265305} H10 16 1
8 {} {0.267615120949 0.643701960188 0.624307073941} O 17 1
1 {} {0.35137482539 0.691998071785 0.613347028821} 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