iterations/neb0_image02_iter245.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image02

@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 {} {0.458697416201 0.263560112204 0.490521269482} O1 1 1
14 {} {0.326690692286 0.23945083287 0.584870496992} Si1 2 1
14 {} {0.583706578108 0.34887559156 0.428022515588} Si2 3 1
8 {} {0.530931181385 0.491925245681 0.366340443277} O2 4 1
8 {} {0.312624989103 0.355904689542 0.700197571926} O3 5 1
14 {} {0.244752342089 0.503062593192 0.731508091003} Si3 6 1
14 {} {0.560417347211 0.653622662329 0.356925358324} Si4 7 1
1 {} {0.344107231854 0.109383187852 0.65519841786} H1 8 1
1 {} {0.206120674552 0.239970759331 0.496903971954} H2 9 1
1 {} {0.642406019074 0.267757117838 0.317772453565} H3 10 1
1 {} {0.683038795436 0.377427781835 0.536100552302} H4 11 1
1 {} {0.0978657210959 0.487231673502 0.747352216149} H5 12 1
1 {} {0.311768042382 0.553934756909 0.854610887523} H6 13 1
1 {} {0.435658573639 0.720770896528 0.310977393885} H7 14 1
1 {} {0.672038150025 0.680916897733 0.262257336006} H8 15 1
1 {} {0.598675922823 0.707161513249 0.491413808737} H10 16 1
8 {} {0.260322840409 0.609414866536 0.605330267531} O 17 1
1 {} {0.340263758391 0.662146920696 0.594754904778} 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
14 6 0 0
16 5 0 2
15 6 0 0
4 1 0 0
3 2 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 14 6 {0 0 0} 0
4 16 5 {0 0 0} 0
5 15 6 {0 0 0} 0
6 4 1 {0 0 0} 0
7 3 2 {0 0 0} 0
8 5 11 {0 0 0} 0
9 7 1 {0 0 0} 0
10 8 1 {0 0 0} 0
11 6 3 {0 0 0} 0
12 5 4 {0 0 0} 0
13 10 2 {0 0 0} 0
14 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