iterations/neb0_image04_iter111.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.46721641574 0.234993842876 0.490025639091} O1 1 1
14 {} {0.32848326617 0.228350320258 0.577041499291} Si1 2 1
14 {} {0.58347890443 0.340860382998 0.441219295652} Si2 3 1
8 {} {0.519259687576 0.486495472563 0.403768305885} O2 4 1
8 {} {0.320847011294 0.356013403038 0.681166705999} O3 5 1
14 {} {0.278503898776 0.513216681054 0.700888271669} Si3 6 1
14 {} {0.530891172154 0.652027109937 0.400684824914} Si4 7 1
1 {} {0.330202449594 0.102556876253 0.656262025782} H1 8 1
1 {} {0.210861619575 0.232238681319 0.485472604796} H2 9 1
1 {} {0.644349713186 0.283216814295 0.319044894888} H3 10 1
1 {} {0.683957197422 0.352263845749 0.551140519923} H4 11 1
1 {} {0.130743332021 0.531493528099 0.693685321952} H5 12 1
1 {} {0.341706225042 0.559855546529 0.82682880353} H6 13 1
1 {} {0.405741823953 0.734620401266 0.395055940748} H7 14 1
1 {} {0.593603564998 0.682584317146 0.270511252482} H8 15 1
1 {} {0.606852414463 0.701518238841 0.517666861845} H10 16 1
8 {} {0.34181012756 0.602832104938 0.577870508884} O 17 1
1 {} {0.291577268431 0.677380372234 0.54272471353} 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