iterations/neb0_image05_iter62.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image05

@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
78 {} {0.658403102386 0.661425158531 0.00133290730549} Pt1 1.0 1 1
78 {} {0.408501526173 0.911637501509 0.00129588606881} Pt2 1.0 2 1
78 {} {0.408477371874 0.661690069701 0.0020615657262} Pt3 1.0 3 1
78 {} {0.158593644932 0.911466249122 0.00209161228339} Pt4 1.0 4 1
78 {} {0.908272277515 0.411408688557 0.00109209548827} Pt5 1.0 5 1
78 {} {0.908541439236 0.161464455563 0.00139266719715} Pt6 1.0 6 1
78 {} {0.658617101682 0.411526114724 0.00155247593993} Pt7 1.0 7 1
78 {} {0.158448915063 0.161492662403 0.000934986030229} Pt8 1.0 8 1
78 {} {0.908610871651 0.911528698511 0.00213522590595} Pt9 1.0 9 1
78 {} {0.908367161922 0.661698835294 0.00153299376419} Pt10 1.0 10 1
78 {} {0.658340817678 0.911564270228 0.00155658627953} Pt11 1.0 11 1
78 {} {0.158575437763 0.661720439741 0.00209847105166} Pt12 1.0 12 1
78 {} {0.658655195921 0.161488111386 0.00150444434811} Pt13 1.0 13 1
78 {} {0.408747421908 0.411589737071 0.00186824668777} Pt14 1.0 14 1
78 {} {0.408599333848 0.161397977092 0.00146256212451} Pt15 1.0 15 1
78 {} {0.15855073224 0.411477705523 0.00130162665582} Pt16 1.0 16 1
78 {} {0.741917718854 0.744195960248 0.0804262335141} Pt17 1.0 17 1
78 {} {0.741889687884 0.493856176495 0.0805107914787} Pt18 1.0 18 1
78 {} {0.491729705104 0.744707470492 0.0806274506077} Pt19 1.0 19 1
78 {} {-0.00812571843243 0.494085266966 0.080008910779} Pt20 1.0 20 1
78 {} {0.491965613527 -0.00577120715592 0.0805809483329} Pt21 1.0 21 1
78 {} {0.241942213316 0.244073186459 0.0800973409416} Pt22 1.0 22 1
78 {} {0.242231092858 -0.00576212225195 0.0804268328925} Pt23 1.0 23 1
78 {} {-0.00805601524064 0.243447642355 0.0801477207955} Pt24 1.0 24 1
78 {} {0.491477230965 0.494539083625 0.0810729820145} Pt25 1.0 25 1
78 {} {0.241791150484 0.743795871194 0.0816539439584} Pt26 1.0 26 1
78 {} {0.241953602498 0.494047971862 0.0808127150001} Pt27 1.0 27 1
78 {} {-0.00758893108435 0.743806908016 0.0812444418322} Pt28 1.0 28 1
78 {} {0.742312786125 0.243698910484 0.0806128735822} Pt29 1.0 29 1
78 {} {0.741961895103 -0.00609059580468 0.0807623675016} Pt30 1.0 30 1
78 {} {0.492123603899 0.244033029395 0.0805873608213} Pt31 1.0 31 1
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78 {} {0.0755633694333 0.575856913418 0.158387936079} Pt34 1.0 34 1
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78 {} {0.575558825631 0.8264169997 0.158315776465} Pt38 1.0 38 1
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78 {} {0.907576181589 0.909959987782 0.237837794439} Pt54 1.0 54 1
78 {} {0.906463863605 0.6586789452 0.236246763697} Pt55 1.0 55 1
78 {} {0.658482003601 0.909120990334 0.237499134739} Pt56 1.0 56 1
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78 {} {0.908945752231 0.158863603001 0.237930484505} Pt59 1.0 59 1
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78 {} {0.658491497375 0.658805666499 0.237622061612} Pt64 1.0 64 1
1 {} {0.622769054954 0.329957707577 0.318033665069} H1 1.0 65 1
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1 {} {0.235674704584 0.538451732979 0.326933699367} H3 1.0 67 1
1 {} {0.131489459992 0.701023695036 0.331409388192} H4 1.0 68 1
8 {} {0.452289003451 0.597198550717 0.34677426403} O1 1.0 69 1
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8 {} {0.623684439141 0.340216728539 0.352427066088} O3 1.0 71 1
8 {} {0.369374261483 0.427428982383 0.356379175428} O4 1.0 72 1
16 {} {0.477295075302 0.458008849051 0.373453293693} 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} {11.0868983636 11.0868983636 29.0524132727 90 90 60.0000032727} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868983636 0 0} {5.54344863338 9.60153594873 0} {0 0 29.0524132727}} {{0.0901965515697 0 0} {-0.0520749964593 0.104150003222 0} {0 0 0.0344205484967}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
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@end
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