iterations/neb0_image08_iter219.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image08

@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 {} {0.471869818991 0.225693787047 0.493196786051} O1 1 1
14 {} {0.330630161091 0.218934058467 0.576572315671} Si1 2 1
14 {} {0.613485559161 0.29736419166 0.451170840603} Si2 3 1
8 {} {0.592669951925 0.456856572337 0.416953920504} O2 4 1
8 {} {0.313116989264 0.348843198331 0.676805523875} O3 5 1
14 {} {0.300395997828 0.51319060534 0.669614657073} Si3 6 1
14 {} {0.511874112382 0.596601581408 0.448754827459} Si4 7 1
1 {} {0.331610890529 0.0969238246921 0.661096922578} H1 8 1
1 {} {0.219182257089 0.216754836295 0.477956278069} H2 9 1
1 {} {0.663281706633 0.230170773765 0.32828730384} H3 10 1
1 {} {0.710072351825 0.285348390591 0.564497680249} H4 11 1
1 {} {0.15734814447 0.552630573801 0.659477203233} H5 12 1
1 {} {0.365654576696 0.568432511326 0.791646067974} H6 13 1
1 {} {0.311523052114 0.90802971272 0.473954843195} H7 14 1
1 {} {0.471583176045 0.65497746373 0.317938753495} H8 15 1
1 {} {0.600609350484 0.686402887604 0.527461146448} H10 16 1
8 {} {0.375048741594 0.569879162373 0.534566359344} O 17 1
1 {} {0.270129426215 0.845483735898 0.461106298179} 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 2
15 6 0 0
4 1 0 0
3 2 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 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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