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

Status: finished

#MD System 2.0

@Title transitionstate

@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 {} {0.472634086769 0.255124566988 0.497454836729} O1 1 1
14 {} {0.330375349066 0.228065097447 0.569806248552} Si1 2 1
14 {} {0.61364653877 0.329218947298 0.46904521017} Si2 3 1
8 {} {0.596666308229 0.484163784368 0.495925288748} O2 4 1
8 {} {0.269860100293 0.365129135263 0.627491921417} O3 5 1
14 {} {0.250056940677 0.525864357463 0.648685769502} Si3 6 1
14 {} {0.549022053829 0.63355435859 0.456158189816} Si4 7 1
1 {} {0.347305366687 0.130561858309 0.681117789144} H1 8 1
1 {} {0.239388090623 0.18003278578 0.465085642183} H2 9 1
1 {} {0.652788032645 0.311592984394 0.327616509002} H3 10 1
1 {} {0.715145839631 0.278049824663 0.558522012748} H4 11 1
1 {} {0.12545359633 0.552254901444 0.710775274354} H5 12 1
1 {} {0.357360416123 0.570340497834 0.727666795917} H6 13 1
1 {} {0.475474187992 0.797742949149 0.541559739604} H7 14 1
1 {} {0.461837013193 0.643310574604 0.34941515271} H8 15 1
1 {} {0.656688680113 0.698235888063 0.426286663244} H10 16 1
8 {} {0.252338984929 0.608224795692 0.514653606905} O 17 1
1 {} {0.244044494906 0.681050861292 0.463791628246} 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
14 6 0 0
16 5 0 0
15 6 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 2 3 {0 0 0} 0
8 16 17 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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