iterations/neb0_image03_iter255.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 {} {0.457005497339 0.267699064962 0.487616504351} O1 1 1
14 {} {0.323812683522 0.240804649683 0.579357441434} Si1 2 1
14 {} {0.586202036364 0.349572311881 0.42989298779} Si2 3 1
8 {} {0.537862038607 0.494010372449 0.368403958722} O2 4 1
8 {} {0.303331723279 0.354999488605 0.694183663971} O3 5 1
14 {} {0.252632316493 0.505598835993 0.738337579504} Si3 6 1
14 {} {0.564956325681 0.656700481031 0.363384999088} Si4 7 1
1 {} {0.341705934492 0.110893004482 0.649367367398} H1 8 1
1 {} {0.205279445324 0.238647029877 0.488391700713} H2 9 1
1 {} {0.644444319449 0.269343197434 0.318941918833} H3 10 1
1 {} {0.682728014877 0.373794780666 0.541122710978} H4 11 1
1 {} {0.103916959729 0.503347786289 0.745744849714} H5 12 1
1 {} {0.316984870379 0.539799257106 0.867044312734} H6 13 1
1 {} {0.433640098897 0.722353148308 0.335527243323} H7 14 1
1 {} {0.662111409597 0.688111962127 0.253815776377} H8 15 1
1 {} {0.6236371073 0.705621829889 0.491570944195} H10 16 1
8 {} {0.305844544012 0.622355182269 0.63310227574} O 17 1
1 {} {0.2639908198 0.628865679184 0.54525136228} 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
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14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
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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
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5 4 1 {0 0 0} 0
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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
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	IltJ	int	0
	Length	int	1
	Name	string	{{}}
	Table	string	{{}}
	Type	string	atom
	UseColor	int	0
@end
@data
@end