iterations/neb0_image01_iter269.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.462079823096 0.259949008863 0.480145224618} O1 1 1
14 {} {0.327185260134 0.248506443313 0.572822506067} Si1 2 1
14 {} {0.594759252602 0.339261146314 0.426333409508} Si2 3 1
8 {} {0.553500055819 0.47849578751 0.349775249395} O2 4 1
8 {} {0.321741728363 0.368282456613 0.685402005692} O3 5 1
14 {} {0.253845942933 0.510992850021 0.732023528987} Si3 6 1
14 {} {0.54078397367 0.64237214094 0.358681145207} Si4 7 1
1 {} {0.332976031581 0.118266676839 0.644142537427} H1 8 1
1 {} {0.207810437741 0.25729814576 0.484006947215} H2 9 1
1 {} {0.661712846759 0.251833279135 0.326821043076} H3 10 1
1 {} {0.682694609257 0.37225470737 0.54236977092} H4 11 1
1 {} {0.106885934765 0.493551365592 0.745297942973} H5 12 1
1 {} {0.320298859655 0.548534836421 0.860164696579} H6 13 1
1 {} {0.408463001732 0.682496355012 0.303972382602} H7 14 1
1 {} {0.651424153159 0.705253809215 0.281247595457} H8 15 1
1 {} {0.551662826594 0.688216089332 0.501246699557} H10 16 1
8 {} {0.273322605756 0.630745282866 0.619503616981} O 17 1
1 {} {0.358938566037 0.676207283477 0.617101594155} 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
16 5 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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