iterations/neb0_image02_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_image02

@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 {} {0.467963051963 0.237422526796 0.478108807768} O1 1 1
14 {} {0.329515601297 0.243246365318 0.566240432359} Si1 2 1
14 {} {0.594258179837 0.331953831373 0.431675897501} Si2 3 1
8 {} {0.540220190922 0.4756206644 0.374770976142} O2 4 1
8 {} {0.330872982799 0.374872083219 0.664658980875} O3 5 1
14 {} {0.265014163344 0.516752712361 0.714964948826} Si3 6 1
14 {} {0.531705545712 0.640016881469 0.378310994674} Si4 7 1
1 {} {0.324651508048 0.1208840175 0.651038687291} H1 8 1
1 {} {0.213487499691 0.249266871549 0.472666005796} H2 9 1
1 {} {0.664789782241 0.260840343823 0.322235814925} H3 10 1
1 {} {0.683209774187 0.354274197928 0.548960987925} H4 11 1
1 {} {0.11959213145 0.495927420817 0.737335631837} H5 12 1
1 {} {0.338115441279 0.558798472274 0.837583020322} H6 13 1
1 {} {0.390862196846 0.68230565842 0.355280075126} H7 14 1
1 {} {0.618862624615 0.696939217405 0.271630655399} H8 15 1
1 {} {0.577641272541 0.691065364698 0.51155080338} H10 16 1
8 {} {0.27931372698 0.633725196897 0.599487576257} O 17 1
1 {} {0.340010434623 0.708606150058 0.614557701016} 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 2
15 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 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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