iterations/neb0_image03_iter133.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 {} {0.465110531429 0.244105568142 0.487620445662} O1 1 1
14 {} {0.327785992148 0.235013661602 0.577050744061} Si1 2 1
14 {} {0.585812302157 0.341240113504 0.432917910973} Si2 3 1
8 {} {0.526342611284 0.484618967337 0.383460704972} O2 4 1
8 {} {0.318619934393 0.35795515369 0.685569443156} O3 5 1
14 {} {0.268636239451 0.510643123794 0.717243932123} Si3 6 1
14 {} {0.541918379836 0.649102281926 0.377110336936} Si4 7 1
1 {} {0.331912552086 0.107959333722 0.653707982895} H1 8 1
1 {} {0.209767489236 0.239709282426 0.486668390655} H2 9 1
1 {} {0.648404957048 0.270512161575 0.31761261388} H3 10 1
1 {} {0.682652531973 0.365140289295 0.544076351369} H4 11 1
1 {} {0.119504939096 0.516037449657 0.723625877835} H5 12 1
1 {} {0.329579189137 0.551118237047 0.847057323637} H6 13 1
1 {} {0.410960505639 0.711843127018 0.347431812308} H7 14 1
1 {} {0.636937498373 0.680524981844 0.266451865202} H8 15 1
1 {} {0.598219688548 0.703645002974 0.504288296851} H10 16 1
8 {} {0.323408448063 0.607283375722 0.593382329064} O 17 1
1 {} {0.284512358873 0.696065895861 0.585781544876} 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
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
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 0 1 {0 0 0} 0
1 0 2 {0 0 0} 0
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