./neb0_image00.sci output for 564: 4940072_SO2_t_3991047

Status: running

#MD System 2.0

@Title neb0_image00

@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 {} {0.41667 0.91667 0} Pt2 1.0 2 1
78 {} {0.41667 0.66667 0} Pt3 1.0 3 1
78 {} {0.16667 0.91667 0} Pt4 1.0 4 1
78 {} {0.91667 0.41667 0} Pt5 1.0 5 1
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78 {} {0.91667 0.66667 0} Pt10 1.0 10 1
78 {} {0.66667 0.91667 0} Pt11 1.0 11 1
78 {} {0.16667 0.66667 0} Pt12 1.0 12 1
78 {} {0.66667 0.16667 0} Pt13 1.0 13 1
78 {} {0.41667 0.41667 0} Pt14 1.0 14 1
78 {} {0.41667 0.16667 0} Pt15 1.0 15 1
78 {} {0.16667 0.41667 0} Pt16 1.0 16 1
78 {} {0.75 0.75 0.0778956062406} Pt17 1.0 17 1
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78 {} {0 0.25 0.0778956062406} Pt24 1.0 24 1
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78 {} {0.08444 0.33347 0.156608493467} Pt35 1.0 35 1
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78 {} {0.58409 0.08293 0.155457952273} Pt37 1.0 37 1
78 {} {0.584 0.83278 0.155608712843} Pt38 1.0 38 1
78 {} {0.33394 0.08236 0.155600778077} Pt39 1.0 39 1
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78 {} {0.33368 0.83276 0.155656321445} Pt45 1.0 45 1
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78 {} {0.4197 0.16298 0.234519969242} Pt50 1.0 50 1
78 {} {0.16782 0.41468 0.237035290336} Pt51 1.0 51 1
78 {} {0.66817 0.16505 0.235226163492} Pt52 1.0 52 1
78 {} {0.16766 0.66751 0.23444855634} Pt53 1.0 53 1
78 {} {0.91755 0.91558 0.234996055253} Pt54 1.0 54 1
78 {} {0.91577 0.66709 0.234750077481} Pt55 1.0 55 1
78 {} {0.66792 0.91524 0.234900838051} Pt56 1.0 56 1
78 {} {0.16793 0.1631 0.234615186444} Pt57 1.0 57 1
78 {} {0.91551 0.41564 0.234758012248} Pt58 1.0 58 1
78 {} {0.91755 0.16533 0.23498018572} Pt59 1.0 59 1
78 {} {0.66801 0.41534 0.235059533388} Pt60 1.0 60 1
78 {} {0.41804 0.91468 0.234940511885} Pt61 1.0 61 1
78 {} {0.41793 0.66563 0.235345184995} Pt62 1.0 62 1
78 {} {0.16767 0.91529 0.23487703375} Pt63 1.0 63 1
78 {} {0.6672 0.6656 0.235027794321} Pt64 1.0 64 1
1 {} {0.47467 0.35303 0.330705213089} H1 1.0 65 1
1 {} {0.39628 0.50905 0.318612628398} H2 1.0 66 1
1 {} {0.25228 0.43128 0.323286206077} H3 1.0 67 1
1 {} {0.08603 0.51119 0.320810558818} H4 1.0 68 1
8 {} {0.39148 0.44075 0.339076392124} O1 1.0 69 1
8 {} {0.16911 0.4221 0.313764485848} O2 1.0 70 1
8 {} {0.531074729069 0.464316471823 0.403860821157} O3 1.0 71 1
8 {} {0.285804729069 0.591386471823 0.430291529559} O4 1.0 72 1
16 {} {0.396814729069 0.477916471823 0.409192984485} S 1.0 73 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 29.05241 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 29.05241}} {{0.0901965382569 0 0} {-0.0520749956426 0.104149991285 0} {0 0 0.0344205523741}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
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@end
@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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