iterations/neb0_image01_iter23.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 {} {0.468184563205 0.242488232553 0.471537093538} O1 1 1
14 {} {0.328127512625 0.249801503029 0.557585970517} Si1 2 1
14 {} {0.600447356924 0.330868333144 0.431212832346} Si2 3 1
8 {} {0.555139674186 0.4760582065 0.367237390248} O2 4 1
8 {} {0.33265743159 0.379349940527 0.659093458921} O3 5 1
14 {} {0.267441105399 0.514734139661 0.725670124708} Si3 6 1
14 {} {0.529240282652 0.638745036453 0.37219716701} Si4 7 1
1 {} {0.317464778496 0.125278827413 0.638976463248} H1 8 1
1 {} {0.213784772186 0.262237845682 0.462357441887} H2 9 1
1 {} {0.673976175898 0.250271645074 0.329927978873} H3 10 1
1 {} {0.684753385969 0.350155152582 0.553328334977} H4 11 1
1 {} {0.122599100646 0.490376353323 0.74625824984} H5 12 1
1 {} {0.341659579062 0.534085295023 0.854323343583} H6 13 1
1 {} {0.38768719075 0.679776798645 0.340671334372} H7 14 1
1 {} {0.614223057093 0.704660360158 0.2703485197} H8 15 1
1 {} {0.559733537736 0.688439196337 0.509398279793} H10 16 1
8 {} {0.27097539371 0.645358431834 0.624568056138} O 17 1
1 {} {0.341991235955 0.709832651699 0.61636595121} 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