iterations/neb0_image03_iter29.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 {} {0.470021365263 0.232741955529 0.479800730337} O1 1 1
14 {} {0.331948518461 0.240277180179 0.567613512267} Si1 2 1
14 {} {0.593477705904 0.331599524658 0.433575105863} Si2 3 1
8 {} {0.535261889429 0.477743975311 0.385172293868} O2 4 1
8 {} {0.332719523861 0.377199324212 0.659439643693} O3 5 1
14 {} {0.274327799699 0.522459813831 0.707726486226} Si3 6 1
14 {} {0.523616700039 0.643174743739 0.389345469475} Si4 7 1
1 {} {0.326585645174 0.119701081675 0.655300526597} H1 8 1
1 {} {0.215335981463 0.241776913681 0.475786471679} H2 9 1
1 {} {0.664820310734 0.250179993465 0.329260515883} H3 10 1
1 {} {0.688262776459 0.338157470911 0.550297254803} H4 11 1
1 {} {0.127996462247 0.510365320904 0.719151047746} H5 12 1
1 {} {0.34079412 0.553004300807 0.836428339024} H6 13 1
1 {} {0.390152365739 0.704460425079 0.378557113909} H7 14 1
1 {} {0.591622512132 0.696309627989 0.268592919782} H8 15 1
1 {} {0.575048940089 0.682472498165 0.520812803773} H10 16 1
8 {} {0.311260850287 0.627903718009 0.585878556749} O 17 1
1 {} {0.316832657949 0.722990099458 0.588319197031} 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