iterations/neb0_image01_iter272.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.461734196806 0.260355667716 0.480363389276} O1 1 1
14 {} {0.327056194619 0.248127908364 0.573414251414} Si1 2 1
14 {} {0.594510547029 0.33958286432 0.426460945895} Si2 3 1
8 {} {0.552850841711 0.478925330307 0.349769573752} O2 4 1
8 {} {0.322157694025 0.367858315064 0.6866450394} O3 5 1
14 {} {0.253776056997 0.51075014835 0.731804440985} Si3 6 1
14 {} {0.540967876818 0.642882117982 0.358437926213} Si4 7 1
1 {} {0.333577328834 0.117520520337 0.644282053237} H1 8 1
1 {} {0.207344735266 0.25666516228 0.484622478707} H2 9 1
1 {} {0.661178985657 0.251638474349 0.327015798326} H3 10 1
1 {} {0.68289682335 0.372402977774 0.542455110192} H4 11 1
1 {} {0.106414874395 0.493537676508 0.744643412683} H5 12 1
1 {} {0.319652120847 0.549130809205 0.860276890728} H6 13 1
1 {} {0.409327399578 0.683754557344 0.302651746538} H7 14 1
1 {} {0.652399672951 0.705146861229 0.281214911889} H8 15 1
1 {} {0.551004837053 0.688535154279 0.501362259939} H10 16 1
8 {} {0.274003776701 0.629419200733 0.618216383976} O 17 1
1 {} {0.359231947193 0.676283894552 0.617421282757} 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
16 5 0 0
4 1 0 0
3 2 0 0
17 16 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 16 5 {0 0 0} 0
4 4 1 {0 0 0} 0
5 3 2 {0 0 0} 0
6 16 17 {0 0 0} 0
7 5 11 {0 0 0} 0
8 7 1 {0 0 0} 0
9 8 1 {0 0 0} 0
10 6 3 {0 0 0} 0
11 5 4 {0 0 0} 0
12 10 2 {0 0 0} 0
13 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