iterations/neb0_image09_iter43.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.471765887429 0.212396924295 0.4943949277} O1 1 1
14 {} {0.336108790686 0.216175567611 0.586279209163} Si1 2 1
14 {} {0.602703994305 0.298861733209 0.444982601783} Si2 3 1
8 {} {0.559435276233 0.451074679625 0.402052610089} O2 4 1
8 {} {0.329555186542 0.35563037682 0.674456749773} O3 5 1
14 {} {0.296413202984 0.516068312297 0.668933909413} Si3 6 1
14 {} {0.507373462447 0.599339311272 0.4505656294} Si4 7 1
1 {} {0.341298996704 0.103927466653 0.682717393031} H1 8 1
1 {} {0.217821797704 0.208607551511 0.496328638203} H2 9 1
1 {} {0.658402861008 0.23093101246 0.325609716485} H3 10 1
1 {} {0.702483460687 0.308128129466 0.555222130189} H4 11 1
1 {} {0.149448539131 0.537565121681 0.657646171286} H5 12 1
1 {} {0.34923480609 0.576068691196 0.794682077285} H6 13 1
1 {} {0.32351660462 0.878288185205 0.412714598384} H7 14 1
1 {} {0.479596333415 0.675948988387 0.327364334452} H8 15 1
1 {} {0.610381730549 0.664981902887 0.536559827372} H10 16 1
8 {} {0.367240673259 0.585706689719 0.538370509477} O 17 1
1 {} {0.30730455885 0.852817299774 0.48217696409} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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