./iterations/neb0_image01_iter102.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 {} {0.46728454948 0.242792805901 0.473368161134} O1 1 1
14 {} {0.328031287635 0.249503562031 0.560378381489} Si1 2 1
14 {} {0.59826177797 0.332071826031 0.430224811363} Si2 3 1
8 {} {0.552474383166 0.475640261385 0.365413853981} O2 4 1
8 {} {0.331531691873 0.379920520583 0.66003703034} O3 5 1
14 {} {0.262509949587 0.51499248204 0.724308573891} Si3 6 1
14 {} {0.531423945041 0.638605300283 0.372174538201} Si4 7 1
1 {} {0.320199710498 0.126016803898 0.642898700447} H1 8 1
1 {} {0.2133778273 0.259389629204 0.465690633981} H2 9 1
1 {} {0.67091897143 0.255584683236 0.325803605249} H3 10 1
1 {} {0.683368382273 0.35674215716 0.55033629943} H4 11 1
1 {} {0.117831505269 0.489833282844 0.7478461726} H5 12 1
1 {} {0.338312748303 0.545813867232 0.848852759096} H6 13 1
1 {} {0.38960806571 0.671958844307 0.341899799925} H7 14 1
1 {} {0.621591682268 0.704096450795 0.273069418136} H8 15 1
1 {} {0.564454115264 0.68949029693 0.50951865614} H10 16 1
8 {} {0.268569364352 0.64435750477 0.621304047975} O 17 1
1 {} {0.350336179704 0.695707672103 0.617932555277} 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