./initial.sci output for 45: Energy of formation TMOS (re-do job_930)

Status: finished

#MD System 2.0

@Title Untitled

@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
14 {} {0.474698777905 0.584004086978 0.457644080022} Si 1 1
8 {} {0.471213934165 0.738239394655 0.403287961178} O1 2 1
8 {} {0.560083205483 0.579612686903 0.597956150221} O2 3 1
8 {} {0.552926207444 0.488578737672 0.350137377677} O3 4 1
8 {} {0.321411934451 0.525463881995 0.477676383398} O4 5 1
6 {} {0.410911709457 0.77732634745 0.279327906967} C1 6 1
6 {} {0.519225142723 0.629118363301 0.725029413336} C2 7 1
6 {} {0.60136944197 0.356815190025 0.378124770826} C3 8 1
6 {} {0.208475244011 0.60061628736 0.522288098604} C4 9 1
1 {} {0.390760727622 0.885301143636 0.284422283394} H1 10 1
1 {} {0.315549190624 0.725014227305 0.260825272357} H2 11 1
1 {} {0.478915690371 0.756276259674 0.195304584508} H3 12 1
1 {} {0.431426043232 0.573963651131 0.763561738014} H4 13 1
1 {} {0.494643656628 0.736561597271 0.720379196963} H5 14 1
1 {} {0.603236402628 0.614085403567 0.794706911641} H6 15 1
1 {} {0.708885442151 0.361151613134 0.402832144134} H7 16 1
1 {} {0.587354472757 0.294092936354 0.2884697747} H8 17 1
1 {} {0.54751729869 0.309708070458 0.462059508423} H9 18 1
1 {} {0.234731513446 0.703140293363 0.553368547596} H10 19 1
1 {} {0.162310782564 0.548048230833 0.607516315607} H11 20 1
1 {} {0.134692431678 0.607913986935 0.440491860434} H12 21 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
3 0 0 0
5 1 0 0
6 2 0 0
7 3 0 0
8 4 0 0
9 5 0 0
10 5 0 0
11 5 0 0
12 6 0 0
13 6 0 0
14 6 0 0
15 7 0 0
16 7 0 0
17 7 0 0
18 8 0 0
19 8 0 0
20 8 0 0
4 0 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 0 3 {0 0 0} 0
3 1 5 {0 0 0} 0
4 2 6 {0 0 0} 0
5 3 7 {0 0 0} 0
6 4 8 {0 0 0} 0
7 5 9 {0 0 0} 0
8 5 10 {0 0 0} 0
9 5 11 {0 0 0} 0
10 6 12 {0 0 0} 0
11 6 13 {0 0 0} 0
12 6 14 {0 0 0} 0
13 7 15 {0 0 0} 0
14 7 16 {0 0 0} 0
15 7 17 {0 0 0} 0
16 8 18 {0 0 0} 0
17 8 19 {0 0 0} 0
18 8 20 {0 0 0} 0
19 0 4 {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