iterations/neb0_image01_iter236.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 {} {0.463156047172 0.258141955167 0.478657495968} O1 1 1
14 {} {0.326993902238 0.250011783732 0.5701096867} Si1 2 1
14 {} {0.59646931348 0.337864785612 0.426148499025} Si2 3 1
8 {} {0.555696529489 0.477511642485 0.349836419802} O2 4 1
8 {} {0.322602059375 0.37207423638 0.67969980918} O3 5 1
14 {} {0.254175990077 0.512284745148 0.733480803827} Si3 6 1
14 {} {0.539909674703 0.641088268452 0.35958593132} Si4 7 1
1 {} {0.330316050131 0.12100588734 0.644486882432} H1 8 1
1 {} {0.209195919184 0.259369579545 0.478933167693} H2 9 1
1 {} {0.664720831352 0.250348409797 0.327191715036} H3 10 1
1 {} {0.683581160297 0.370033486972 0.543167635713} H4 11 1
1 {} {0.107394285614 0.493933525487 0.749227091789} H5 12 1
1 {} {0.322890958579 0.543961968637 0.86190979087} H6 13 1
1 {} {0.404956840306 0.67984332135 0.309706928884} H7 14 1
1 {} {0.646251477832 0.706944234134 0.278517594168} H8 15 1
1 {} {0.553420043786 0.685808030597 0.502372777393} H10 16 1
8 {} {0.270175805433 0.636296680606 0.625088254404} O 17 1
1 {} {0.358179020301 0.675995226782 0.612937397729} 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