iterations/neb0_image03_iter216.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 {} {0.457727685998 0.264964844648 0.491258620756} O1 1 1
14 {} {0.324438723799 0.237507137075 0.581721420542} Si1 2 1
14 {} {0.583140409117 0.350567490081 0.430290693727} Si2 3 1
8 {} {0.532057108801 0.494080332718 0.370217695355} O2 4 1
8 {} {0.306146680249 0.351064382648 0.699284347423} O3 5 1
14 {} {0.258915609704 0.504555629425 0.734981550633} Si3 6 1
14 {} {0.561805526095 0.656069584823 0.362929359789} Si4 7 1
1 {} {0.339811811304 0.106085031722 0.649279814551} H1 8 1
1 {} {0.206356111163 0.239814633193 0.490563400984} H2 9 1
1 {} {0.641338947426 0.269767380558 0.320487465886} H3 10 1
1 {} {0.682968680833 0.375508856671 0.537798461987} H4 11 1
1 {} {0.109685245338 0.511871399401 0.734339317154} H5 12 1
1 {} {0.317742248603 0.536873782467 0.867369514764} H6 13 1
1 {} {0.434737607863 0.723966720537 0.327232871871} H7 14 1
1 {} {0.662630812223 0.683015156747 0.256045168585} H8 15 1
1 {} {0.612310372151 0.708144310425 0.493195438701} H10 16 1
8 {} {0.318677713738 0.613316782947 0.626904890691} O 17 1
1 {} {0.259594905959 0.645344606535 0.557157689544} 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