iterations/neb0_image08_iter3.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 {} {0.471868425506 0.219349674813 0.492865055257} O1 1 1
14 {} {0.334825522809 0.222170840365 0.585271181456} Si1 2 1
14 {} {0.603920656796 0.299742852371 0.443570538438} Si2 3 1
8 {} {0.564223605538 0.453768654439 0.392942655312} O2 4 1
8 {} {0.327797863839 0.355169150051 0.672379347245} O3 5 1
14 {} {0.287184693458 0.516092500356 0.68243751607} Si3 6 1
14 {} {0.509770358689 0.599668675688 0.438811445425} Si4 7 1
1 {} {0.340121997551 0.108679161912 0.680119859176} H1 8 1
1 {} {0.217898221289 0.213042653388 0.494065543327} H2 9 1
1 {} {0.660222882845 0.228743345047 0.326695240906} H3 10 1
1 {} {0.701368914132 0.310790639186 0.554914365806} H4 11 1
1 {} {0.14102146377 0.525527201837 0.673151828913} H5 12 1
1 {} {0.345370850324 0.566505128072 0.807122242186} H6 13 1
1 {} {0.328719183993 0.866343364374 0.404514555929} H7 14 1
1 {} {0.510401186828 0.680794204975 0.310165473817} H8 15 1
1 {} {0.601528075686 0.667777504123 0.527693963685} H10 16 1
8 {} {0.35478549244 0.597945208663 0.550215903551} O 17 1
1 {} {0.309056746682 0.840407200499 0.49412128152} 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