iterations/neb0_image06_iter189.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image06

@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 {} {0.475853413392 0.223831766348 0.486746953099} O1 1 1
14 {} {0.332153625301 0.218285003759 0.565244139925} Si1 2 1
14 {} {0.607306459604 0.317304939091 0.455832082102} Si2 3 1
8 {} {0.569881036716 0.475056151375 0.457875157533} O2 4 1
8 {} {0.305438474904 0.353780978693 0.654110127792} O3 5 1
14 {} {0.286681126271 0.516817999518 0.655694309195} Si3 6 1
14 {} {0.484584070247 0.612729019933 0.446120310809} Si4 7 1
1 {} {0.337711392768 0.105567308451 0.661278418537} H1 8 1
1 {} {0.223742500538 0.203618757014 0.464371110383} H2 9 1
1 {} {0.65905673663 0.284588712213 0.321125707871} H3 10 1
1 {} {0.709410657079 0.293991198997 0.560315988818} H4 11 1
1 {} {0.145652958558 0.54668160242 0.693346834094} H5 12 1
1 {} {0.377867373263 0.58069275834 0.754690982084} H6 13 1
1 {} {0.390824354786 0.813925955147 0.525500153599} H7 14 1
1 {} {0.469112249835 0.658342439862 0.305892680263} H8 15 1
1 {} {0.581718799125 0.706595864799 0.511497262349} H10 16 1
8 {} {0.329441631497 0.57693452789 0.507322147245} O 17 1
1 {} {0.323649074428 0.783772862062 0.504093707714} 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