./neb0_image06.sci output for 685: M653-VERSTEL

Status: running

#MD System 2.0

@Title neb0_image06

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Occupancy	double	1.0
	Site	int	1
	WyckoffPosition	int	-1
@end
@data
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78 {} {0.409709736842 0.904694868421 0.00153960526316} Pt2 1.0 2 -1
78 {} {0.409709736842 0.654694868421 0.00153960526316} Pt3 1.0 3 -1
78 {} {0.159709736842 0.904694868421 0.00153960526316} Pt4 1.0 4 -1
78 {} {0.909709736842 0.404694868421 0.00153960526316} Pt5 1.0 5 -1
78 {} {0.909709736842 0.154694868421 0.00153960526316} Pt6 1.0 6 -1
78 {} {0.659709736842 0.404694868421 0.00153960526316} Pt7 1.0 7 -1
78 {} {0.159709736842 0.154694868421 0.00153960526316} Pt8 1.0 8 -1
78 {} {0.909709736842 0.904694868421 0.00153960526316} Pt9 1.0 9 -1
78 {} {0.909709736842 0.654694868421 0.00153960526316} Pt10 1.0 10 -1
78 {} {0.659709736842 0.904694868421 0.00153960526316} Pt11 1.0 11 -1
78 {} {0.159709736842 0.654694868421 0.00153960526316} Pt12 1.0 12 -1
78 {} {0.659709736842 0.154694868421 0.00153960526316} Pt13 1.0 13 -1
78 {} {0.409709736842 0.404694868421 0.00153960526316} Pt14 1.0 14 -1
78 {} {0.409709736842 0.154694868421 0.00153960526316} Pt15 1.0 15 -1
78 {} {0.159709736842 0.404694868421 0.00153960526316} Pt16 1.0 16 -1
78 {} {0.743039736842 0.738024868421 0.0794396052632} Pt17 1.0 17 -1
78 {} {0.743039736842 0.488024868421 0.0794396052632} Pt18 1.0 18 -1
78 {} {0.493039736842 0.738024868421 0.0794396052632} Pt19 1.0 19 -1
78 {} {-0.0069602631579 0.488024868421 0.0794396052632} Pt20 1.0 20 -1
78 {} {0.493039736842 -0.0119751315789 0.0794396052632} Pt21 1.0 21 -1
78 {} {0.243039736842 0.238024868421 0.0794396052632} Pt22 1.0 22 -1
78 {} {0.243039736842 -0.0119751315789 0.0794396052632} Pt23 1.0 23 -1
78 {} {-0.0069602631579 0.238024868421 0.0794396052632} Pt24 1.0 24 -1
78 {} {0.493039736842 0.488024868421 0.0794396052632} Pt25 1.0 25 -1
78 {} {0.243039736842 0.738024868421 0.0794396052632} Pt26 1.0 26 -1
78 {} {0.243039736842 0.488024868421 0.0794396052632} Pt27 1.0 27 -1
78 {} {-0.0069602631579 0.738024868421 0.0794396052632} Pt28 1.0 28 -1
78 {} {0.743039736842 0.238024868421 0.0794396052632} Pt29 1.0 29 -1
78 {} {0.743039736842 -0.0119751315789 0.0794396052632} Pt30 1.0 30 -1
78 {} {0.493039736842 0.238024868421 0.0794396052632} Pt31 1.0 31 -1
78 {} {-0.0069602631579 -0.0119751315789 0.0794396052632} Pt32 1.0 32 -1
78 {} {0.326339736842 0.320364868421 0.156909605263} Pt33 1.0 33 -1
78 {} {0.0768697368421 0.570814868421 0.157899605263} Pt34 1.0 34 -1
78 {} {0.0762197368421 0.319394868421 0.157699605263} Pt35 1.0 35 -1
78 {} {0.826929736842 0.570274868421 0.156689605263} Pt36 1.0 36 -1
78 {} {0.576119736842 0.0705448684211 0.157029605263} Pt37 1.0 37 -1
78 {} {0.576589736842 0.820604868421 0.156869605263} Pt38 1.0 38 -1
78 {} {0.324419736842 0.0712548684211 0.157699605263} Pt39 1.0 39 -1
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78 {} {0.576369736842 0.570424868421 0.157009605263} Pt41 1.0 41 -1
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78 {} {0.0764997368421 0.0716848684211 0.157539605263} Pt46 1.0 46 -1
78 {} {0.0745697368421 0.820814868421 0.158739605263} Pt47 1.0 47 -1
78 {} {0.827739736842 0.0691448684211 0.157629605263} Pt48 1.0 48 -1
78 {} {0.411269736842 0.400254868421 0.235589605263} Pt49 1.0 49 -1
78 {} {0.410179736842 0.152214868421 0.236129605263} Pt50 1.0 50 -1
78 {} {0.159119736842 0.401554868421 0.235719605263} Pt51 1.0 51 -1
78 {} {0.658499736842 0.153934868421 0.236379605263} Pt52 1.0 52 -1
78 {} {0.159599736842 0.651784868421 0.238249605263} Pt53 1.0 53 -1
78 {} {0.906469736842 0.905324868421 0.240779605263} Pt54 1.0 54 -1
78 {} {0.906509736842 0.652654868421 0.236089605263} Pt55 1.0 55 -1
78 {} {0.658149736842 0.902764868421 0.236349605263} Pt56 1.0 56 -1
78 {} {0.159179736842 0.153114868421 0.240669605263} Pt57 1.0 57 -1
78 {} {0.908119736842 0.403864868421 0.236269605263} Pt58 1.0 58 -1
78 {} {0.908159736842 0.154514868421 0.236119605263} Pt59 1.0 59 -1
78 {} {0.659669736842 0.402524868421 0.236589605263} Pt60 1.0 60 -1
78 {} {0.410569736842 0.903104868421 0.236029605263} Pt61 1.0 61 -1
78 {} {0.411589736842 0.653404868421 0.235929605263} Pt62 1.0 62 -1
78 {} {0.159409736842 0.904464868421 0.235449605263} Pt63 1.0 63 -1
78 {} {0.659649736842 0.652914868421 0.236849605263} Pt64 1.0 64 -1
8 {} {0.505809736842 0.571904868421 0.407399605263} O1 1.0 65 -1
8 {} {0.579169736842 0.409224868421 0.344269605263} O2 1.0 66 -1
8 {} {0.398279736842 0.654144868421 0.330089605263} O3 1.0 67 -1
8 {} {0.162349736842 0.651454868421 0.314569605263} O4 1.0 68 -1
8 {} {0.637459736842 0.600054868421 0.346129605263} O5 1.0 69 -1
16 {} {0.519909736842 0.565954868421 0.358789605263} S1 1.0 70 -1
1 {} {0.889269736842 0.921244868421 0.294099605263} H1 1.0 71 -1
1 {} {0.587769736842 0.398464868421 0.309509605263} H2 1.0 72 -1
1 {} {0.0836497368421 0.742864868421 0.322549605263} H3 1.0 73 -1
1 {} {0.249189736842 0.652344868421 0.323759605263} H4 1.0 74 -1
1 {} {0.641959736842 0.612814868421 0.311609605263} H5 1.0 75 -1
1 {} {1.15949973684 0.152714868421 0.294179605263} H6 1.0 76 -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} {11.0869 11.0869 29.0524 90 90 60} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0869 0 0} {5.54345 9.60153704922 0} {0 0 29.0524}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205642219}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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