iterations/neb0_image02_iter289.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.45345667069 0.268363138772 0.483346834057} O1 1 1
14 {} {0.325215163812 0.242219102431 0.5810487019} Si1 2 1
14 {} {0.585017822856 0.348490406753 0.427849181886} Si2 3 1
8 {} {0.540475427444 0.493348178734 0.365582953946} O2 4 1
8 {} {0.311417983545 0.359118432658 0.694079994731} O3 5 1
14 {} {0.240283116166 0.502977513902 0.733939447705} Si3 6 1
14 {} {0.564916595218 0.656059180237 0.357224638402} Si4 7 1
1 {} {0.347469890778 0.112669029711 0.650476413601} H1 8 1
1 {} {0.203245299686 0.238144452717 0.495150384736} H2 9 1
1 {} {0.644307210765 0.267514237038 0.318859328894} H3 10 1
1 {} {0.681382423545 0.371356518782 0.539364252619} H4 11 1
1 {} {0.0950413884767 0.483190326066 0.756039977647} H5 12 1
1 {} {0.310973299263 0.551891939418 0.854839506891} H6 13 1
1 {} {0.437074304765 0.720089024605 0.317277190097} H7 14 1
1 {} {0.671614357029 0.688121256519 0.257698235476} H8 15 1
1 {} {0.605040789396 0.70744090889 0.492485876104} H10 16 1
8 {} {0.252223959038 0.612896486899 0.6111081012} O 17 1
1 {} {0.340930798417 0.648628146831 0.594686587621} 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