iterations/neb0_image05_iter243.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 {} {0.471308145704 0.25698124828 0.491466182859} O1 1 1
14 {} {0.325746405103 0.228931236502 0.559321405334} Si1 2 1
14 {} {0.608160550332 0.346153000275 0.471008662321} Si2 3 1
8 {} {0.579323194942 0.504037391349 0.514968737643} O2 4 1
8 {} {0.266213495257 0.364414970838 0.626253144565} O3 5 1
14 {} {0.235450377588 0.52431995613 0.658718380144} Si3 6 1
14 {} {0.573566530046 0.657684524385 0.453546416345} Si4 7 1
1 {} {0.338540339113 0.124871774946 0.665854527853} H1 8 1
1 {} {0.234157123985 0.182188608482 0.450910070781} H2 9 1
1 {} {0.648062319687 0.338869498989 0.32681932752} H3 10 1
1 {} {0.714399595723 0.290165069779 0.558977353255} H4 11 1
1 {} {0.136753093152 0.530083785817 0.770174630158} H5 12 1
1 {} {0.364980251411 0.59174725892 0.692901661787} H6 13 1
1 {} {0.510737900952 0.747999739575 0.553570874411} H7 14 1
1 {} {0.48706008556 0.651917769309 0.329580389067} H8 15 1
1 {} {0.712807553559 0.708314850405 0.42109130425} H10 16 1
8 {} {0.168892283069 0.603936982715 0.528404029119} O 17 1
1 {} {0.233926783585 0.619900407357 0.457491099763} 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