iterations/neb0_image02_iter105.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 {} {0.467576530474 0.238204593707 0.479204449818} O1 1 1
14 {} {0.329316411733 0.242625557537 0.567702015976} Si1 2 1
14 {} {0.593472362993 0.332716140175 0.432210850465} Si2 3 1
8 {} {0.539686025288 0.476235095963 0.374193807717} O2 4 1
8 {} {0.330487422931 0.373845969116 0.666583327446} O3 5 1
14 {} {0.263852731169 0.515989686648 0.716069361158} Si3 6 1
14 {} {0.53269908122 0.640779294047 0.376640841649} Si4 7 1
1 {} {0.32583639514 0.120086636457 0.651639414173} H1 8 1
1 {} {0.213392265386 0.248128519953 0.474474382151} H2 9 1
1 {} {0.66275307338 0.261108779061 0.322125037571} H3 10 1
1 {} {0.684378978306 0.355870100392 0.548501919981} H4 11 1
1 {} {0.118066428412 0.495993687823 0.737768172378} H5 12 1
1 {} {0.336393874561 0.558296488835 0.839166611393} H6 13 1
1 {} {0.393735538872 0.686928308005 0.351985637598} H7 14 1
1 {} {0.622406359972 0.695323752747 0.270644682452} H8 15 1
1 {} {0.578564615374 0.691716432378 0.509965747375} H10 16 1
8 {} {0.277946455603 0.633348820601 0.599497231948} O 17 1
1 {} {0.339521558076 0.705320123954 0.612684519466} 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