iterations/neb0_image01_iter166.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 {} {0.464944338294 0.253221127955 0.476720847479} O1 1 1
14 {} {0.32746150566 0.251219318893 0.566046574153} Si1 2 1
14 {} {0.597845696799 0.33564930559 0.427294550744} Si2 3 1
8 {} {0.556428550943 0.476450253316 0.353818401743} O2 4 1
8 {} {0.325260764214 0.377091470199 0.670635253448} O3 5 1
14 {} {0.256842397911 0.51372910143 0.73227346572} Si3 6 1
14 {} {0.537484037052 0.639622944783 0.363467407444} Si4 7 1
1 {} {0.325882466479 0.124562142935 0.643892722901} H1 8 1
1 {} {0.210925780113 0.259860591057 0.473697809886} H2 9 1
1 {} {0.667212821093 0.251234738344 0.327237751392} H3 10 1
1 {} {0.684101541987 0.36636904204 0.544826938419} H4 11 1
1 {} {0.111083615196 0.49370200942 0.75051099281} H5 12 1
1 {} {0.327978290286 0.540113960213 0.860319089577} H6 13 1
1 {} {0.399035822361 0.675568939278 0.32200615865} H7 14 1
1 {} {0.637179423307 0.707212285135 0.276044858856} H8 15 1
1 {} {0.558083392396 0.685926305537 0.50470580118} H10 16 1
8 {} {0.267230567693 0.642071071837 0.628636735416} O 17 1
1 {} {0.355104946896 0.678913254857 0.608922553243} 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