iterations/neb0_image09_iter48.sci output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)

Status: finished

#MD System 2.0

@Title neb0_image09

@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 {} {0.472101483541 0.211948994115 0.494198254511} O1 1 1
14 {} {0.336137172751 0.216150417627 0.586219912744} Si1 2 1
14 {} {0.602759467166 0.298813415941 0.445072761546} Si2 3 1
8 {} {0.55988968055 0.451437384584 0.402021808113} O2 4 1
8 {} {0.329656117904 0.355201997199 0.674600710337} O3 5 1
14 {} {0.296293274338 0.516380004647 0.669256003892} Si3 6 1
14 {} {0.506958046231 0.599078834953 0.451223822555} Si4 7 1
1 {} {0.341016055094 0.103425690828 0.682620929037} H1 8 1
1 {} {0.21763550053 0.208747935707 0.496101773554} H2 9 1
1 {} {0.658437235533 0.23130280004 0.325302939732} H3 10 1
1 {} {0.702428442681 0.308036323613 0.55560085706} H4 11 1
1 {} {0.149449627615 0.537988998654 0.656781367802} H5 12 1
1 {} {0.350048408728 0.57653795408 0.794375231272} H6 13 1
1 {} {0.323613960701 0.877788318798 0.412751018435} H7 14 1
1 {} {0.478483175473 0.676648634545 0.327922138259} H8 15 1
1 {} {0.610169479829 0.664519656469 0.536350807317} H10 16 1
8 {} {0.367592896927 0.586001522962 0.538357438922} O 17 1
1 {} {0.307416137159 0.85250906141 0.482300220758} 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 0
15 6 0 0
16 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 16 6 {0 0 0} 0
7 4 1 {0 0 0} 0
8 3 2 {0 0 0} 0
9 5 11 {0 0 0} 0
10 7 1 {0 0 0} 0
11 8 1 {0 0 0} 0
12 6 3 {0 0 0} 0
13 5 4 {0 0 0} 0
14 10 2 {0 0 0} 0
15 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