iterations/neb0_image03_iter90.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 {} {0.467285540458 0.235041848936 0.483710240794} O1 1 1
14 {} {0.329650228412 0.236626944591 0.573374784071} Si1 2 1
14 {} {0.587975513794 0.335338183072 0.43407491702} Si2 3 1
8 {} {0.526200355062 0.479287056955 0.386779697793} O2 4 1
8 {} {0.325830657546 0.366834849675 0.673575033347} O3 5 1
14 {} {0.270855116051 0.516434941953 0.710941121723} Si3 6 1
14 {} {0.533261190646 0.644153170483 0.384159794134} Si4 7 1
1 {} {0.328781245403 0.114165572532 0.658055235421} H1 8 1
1 {} {0.213262532122 0.238958545819 0.480318769107} H2 9 1
1 {} {0.6551266514 0.270888546066 0.318294655387} H3 10 1
1 {} {0.682587216801 0.354224395552 0.547760970295} H4 11 1
1 {} {0.122307547111 0.514066957841 0.722587232354} H5 12 1
1 {} {0.335486925894 0.558117891161 0.838153801506} H6 13 1
1 {} {0.398044743866 0.701420356354 0.362239164184} H7 14 1
1 {} {0.619644643006 0.686656666961 0.269280309258} H8 15 1
1 {} {0.593651919354 0.695570587056 0.511477515295} H10 16 1
8 {} {0.317955832631 0.614690488903 0.58652377913} O 17 1
1 {} {0.302178252752 0.710040951865 0.589750984403} 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