./iterations/neb0_image04_iter197.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image04

@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 {} {0.46510802206 0.25387521317 0.488376432973} O1 1 1
14 {} {0.325290843271 0.22914033092 0.571148530085} Si1 2 1
14 {} {0.592463909599 0.34765855974 0.444058417187} Si2 3 1
8 {} {0.545442932397 0.501774839185 0.417457364617} O2 4 1
8 {} {0.292450513748 0.349897144458 0.676873330947} O3 5 1
14 {} {0.252404866354 0.505854848987 0.704273417021} Si3 6 1
14 {} {0.566034794978 0.663734991264 0.398930660495} Si4 7 1
1 {} {0.34073412668 0.103874038719 0.649526381321} H1 8 1
1 {} {0.216238027435 0.218347693951 0.470884185961} H2 9 1
1 {} {0.647607790627 0.290835449696 0.317310927887} H3 10 1
1 {} {0.694728169741 0.345299972062 0.553755946857} H4 11 1
1 {} {0.108915644902 0.51696046253 0.744787124843} H5 12 1
1 {} {0.342069505712 0.556522669768 0.811507344184} H6 13 1
1 {} {0.435730111335 0.732975452905 0.421645801038} H7 14 1
1 {} {0.610714867491 0.690902443784 0.260185290511} H8 15 1
1 {} {0.668257604355 0.712542765808 0.496760455857} H10 16 1
8 {} {0.279742572638 0.587175070583 0.562811812645} O 17 1
1 {} {0.226151722538 0.665145919353 0.540764697332} 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