iterations/neb0_image05_iter260.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image05

@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 {} {0.470983348429 0.259228928635 0.489603388475} O1 1 1
14 {} {0.324661680661 0.231258892821 0.558652504991} Si1 2 1
14 {} {0.608868602142 0.346178737945 0.471557744966} Si2 3 1
8 {} {0.586953718803 0.502478212653 0.517539655051} O2 4 1
8 {} {0.260452337347 0.36568656777 0.624111866741} O3 5 1
14 {} {0.236053299626 0.525209390333 0.658419161604} Si3 6 1
14 {} {0.57511550239 0.655057952261 0.455990114221} Si4 7 1
1 {} {0.339964987895 0.130232342922 0.667795975913} H1 8 1
1 {} {0.236900155338 0.181775709657 0.448853149799} H2 9 1
1 {} {0.647736885419 0.340682750914 0.328224912678} H3 10 1
1 {} {0.714588987513 0.288995827628 0.557957809102} H4 11 1
1 {} {0.135581529119 0.533936769973 0.766437198904} H5 12 1
1 {} {0.36496596098 0.588000797417 0.699398920244} H6 13 1
1 {} {0.517872123777 0.748638032799 0.557203060129} H7 14 1
1 {} {0.483023857491 0.652034022845 0.338958473728} H8 15 1
1 {} {0.708935520042 0.706643284767 0.415520461438} H10 16 1
8 {} {0.171779177825 0.601941925139 0.527129391551} O 17 1
1 {} {0.225648366174 0.614537946313 0.447704401997} 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