iterations/neb0_image01_iter13.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 {} {0.467615893854 0.243578538833 0.471418474258} O1 1 1
14 {} {0.327425201979 0.250587905665 0.556552320218} Si1 2 1
14 {} {0.602263324813 0.329839040282 0.431638029137} Si2 3 1
8 {} {0.56043690533 0.47564620196 0.365728014685} O2 4 1
8 {} {0.331744332066 0.378973924748 0.658420489455} O3 5 1
14 {} {0.266861141698 0.511962269228 0.728790012241} Si3 6 1
14 {} {0.526089755665 0.636951554854 0.370820279042} Si4 7 1
1 {} {0.316661761946 0.126520018216 0.6380568378} H1 8 1
1 {} {0.213666602352 0.26434785052 0.461220900375} H2 9 1
1 {} {0.675286496012 0.248834293369 0.329944580357} H3 10 1
1 {} {0.684982438007 0.350240590915 0.554537836645} H4 11 1
1 {} {0.12132358371 0.488120304106 0.747961809861} H5 12 1
1 {} {0.341817165431 0.531348595889 0.856183264235} H6 13 1
1 {} {0.387840437117 0.684081052226 0.335992652836} H7 14 1
1 {} {0.613077714931 0.704391482067 0.271770200427} H8 15 1
1 {} {0.559164593925 0.689293845599 0.507210090156} H10 16 1
8 {} {0.273579631821 0.647113229291 0.629016199768} O 17 1
1 {} {0.340249154216 0.710687254557 0.615796002366} 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