iterations/neb0_image03_iter213.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image03

@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 {} {0.457553601456 0.266198456253 0.491062793929} O1 1 1
14 {} {0.324227789739 0.237813325262 0.582423962137} Si1 2 1
14 {} {0.582470453496 0.35143560139 0.43019526201} Si2 3 1
8 {} {0.532008737306 0.494739164514 0.369451142968} O2 4 1
8 {} {0.305624641683 0.350004733849 0.700370233837} O3 5 1
14 {} {0.257757901515 0.50398668593 0.736729177216} Si3 6 1
14 {} {0.563916599796 0.656371423024 0.361785928872} Si4 7 1
1 {} {0.340316492162 0.105423049641 0.649479177508} H1 8 1
1 {} {0.205997652544 0.239705277329 0.490349120839} H2 9 1
1 {} {0.640686763745 0.270742447801 0.320813026049} H3 10 1
1 {} {0.682647841329 0.376210246065 0.537021099256} H4 11 1
1 {} {0.108351575537 0.51147174032 0.735615072719} H5 12 1
1 {} {0.317040078048 0.5365229953 0.868659735377} H6 13 1
1 {} {0.436648717297 0.724479202724 0.325560128016} H7 14 1
1 {} {0.664928299318 0.682755450948 0.255412112601} H8 15 1
1 {} {0.613335050265 0.708866246084 0.491958714085} H10 16 1
8 {} {0.318275154468 0.615448354344 0.628423222195} O 17 1
1 {} {0.258298853457 0.640343660911 0.555747802943} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
2 14 6 {0 0 0} 0
3 16 5 {0 0 0} 0
4 15 6 {0 0 0} 0
5 4 1 {0 0 0} 0
6 3 2 {0 0 0} 0
7 7 1 {0 0 0} 0
8 8 1 {0 0 0} 0
9 6 3 {0 0 0} 0
10 5 4 {0 0 0} 0
11 10 2 {0 0 0} 0
12 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