iterations/neb0_image03_iter297.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 {} {0.459488204094 0.258664095272 0.479536642398} O1 1 1
14 {} {0.326152704512 0.240989521828 0.572843459904} Si1 2 1
14 {} {0.592096658499 0.343135511218 0.431990253584} Si2 3 1
8 {} {0.54778785152 0.490859890002 0.376786080531} O2 4 1
8 {} {0.307291836667 0.366493393765 0.676740987134} O3 5 1
14 {} {0.251509805863 0.513610373123 0.727539585571} Si3 6 1
14 {} {0.563255588883 0.654463519759 0.376900442488} Si4 7 1
1 {} {0.340643384458 0.116060447908 0.653112995196} H1 8 1
1 {} {0.208548797342 0.233419358594 0.480034120346} H2 9 1
1 {} {0.655696778852 0.266788260653 0.321856511559} H3 10 1
1 {} {0.684732500202 0.35740719076 0.548009369732} H4 11 1
1 {} {0.104090326255 0.499634299219 0.749811143943} H5 12 1
1 {} {0.323009745981 0.550692048582 0.852608466066} H6 13 1
1 {} {0.426396976825 0.715767589481 0.378971581283} H7 14 1
1 {} {0.632307670434 0.698497313814 0.253099298962} H8 15 1
1 {} {0.638053864791 0.698037223767 0.497976223686} H10 16 1
8 {} {0.287647678338 0.635194793147 0.62293066896} O 17 1
1 {} {0.26137565783 0.632803137082 0.530309773347} 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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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
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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