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

Status: finished

#MD System 2.0

@Title Untitled

@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 {} {0.472636165092 0.21056799674 0.500363043197} O1 1 1
14 {} {0.337786131225 0.212085827549 0.594056770423} Si1 2 1
14 {} {0.604569892568 0.29226601315 0.446429387851} Si2 3 1
8 {} {0.565019583772 0.445610558422 0.402456627838} O2 4 1
8 {} {0.325525079903 0.353854043149 0.676905957159} O3 5 1
14 {} {0.295106848288 0.515052263491 0.665627178344} Si3 6 1
14 {} {0.510292563696 0.593323375993 0.448927593993} Si4 7 1
1 {} {0.347815141191 0.10276185241 0.693994406231} H1 8 1
1 {} {0.21938956439 0.195921027283 0.505181328396} H2 9 1
1 {} {0.655068631269 0.22207518189 0.325863943427} H3 10 1
1 {} {0.706659983549 0.297534575987 0.55495844753} H4 11 1
1 {} {0.149243853419 0.537870776644 0.647896603369} H5 12 1
1 {} {0.346810971663 0.578083992888 0.790040974252} H6 13 1
1 {} {0.3140155707 0.927546437692 0.415385637349} H7 14 1
1 {} {0.480497395769 0.671018504566 0.326177712666} H8 15 1
1 {} {0.613623340849 0.659404225387 0.533683013147} H10 16 1
8 {} {0.370547085333 0.580044278566 0.534821352473} O 17 1
1 {} {0.295478327322 0.877497028194 0.468288032355} 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
4 1 0 0
7 1 0 0
8 1 0 0
3 2 0 0
9 2 0 0
10 2 0 0
6 3 0 0
5 4 0 0
11 5 0 0
12 5 0 0
16 5 0 0
14 6 0 0
15 6 0 0
17 13 0 0
16 6 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 1 0 {0 0 0} 0
1 2 0 {0 0 0} 0
2 4 1 {0 0 0} 0
3 7 1 {0 0 0} 0
4 8 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 9 2 {0 0 0} 0
7 10 2 {0 0 0} 0
8 6 3 {0 0 0} 0
9 5 4 {0 0 0} 0
10 11 5 {0 0 0} 0
11 12 5 {0 0 0} 0
12 16 5 {0 0 0} 0
13 14 6 {0 0 0} 0
14 15 6 {0 0 0} 0
15 13 17 {0 0 0} 0
16 6 16 {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