iterations/neb0_image03_iter258.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 {} {0.457150110931 0.26712548659 0.48765557551} O1 1 1
14 {} {0.323953911691 0.240288293943 0.579113954622} Si1 2 1
14 {} {0.586055499237 0.349688478127 0.429778261224} Si2 3 1
8 {} {0.537581260862 0.493897699002 0.368758453135} O2 4 1
8 {} {0.303689379278 0.355291678128 0.694463385088} O3 5 1
14 {} {0.253380338534 0.505670411158 0.737577804245} Si3 6 1
14 {} {0.564209193906 0.656430295564 0.363932544201} Si4 7 1
1 {} {0.341464511015 0.110633445514 0.649590791264} H1 8 1
1 {} {0.205473749243 0.23882985526 0.488385846406} H2 9 1
1 {} {0.644474763468 0.269273970568 0.319226621623} H3 10 1
1 {} {0.682605128244 0.373722569491 0.54068556426} H4 11 1
1 {} {0.104487700778 0.504166728076 0.744619542282} H5 12 1
1 {} {0.317215064493 0.539817724912 0.866655474425} H6 13 1
1 {} {0.433548188012 0.721521150427 0.335763955321} H7 14 1
1 {} {0.661186579324 0.68787724382 0.254280665075} H8 15 1
1 {} {0.622719060906 0.705709038243 0.49199302527} H10 16 1
8 {} {0.307018618558 0.621785621768 0.632175011446} O 17 1
1 {} {0.263873091138 0.630788370794 0.546401134307} 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