iterations/neb0_image05_iter57.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 {} {0.658292842957 0.661288021651 0.00139418905213} Pt1 1.0 1 1
78 {} {0.40835550598 0.911528425766 0.00134514713789} Pt2 1.0 2 1
78 {} {0.408338980263 0.661567571744 0.00207132658467} Pt3 1.0 3 1
78 {} {0.158460052991 0.91132898343 0.00210333889479} Pt4 1.0 4 1
78 {} {0.908164719464 0.411290501409 0.00118758044024} Pt5 1.0 5 1
78 {} {0.908422083613 0.161366577776 0.00144239236158} Pt6 1.0 6 1
78 {} {0.658486340606 0.411417611641 0.00159647698888} Pt7 1.0 7 1
78 {} {0.158322825963 0.161393088209 0.00101592400426} Pt8 1.0 8 1
78 {} {0.908514733226 0.91141122839 0.00214467851208} Pt9 1.0 9 1
78 {} {0.908241185311 0.661591953841 0.00159065780309} Pt10 1.0 10 1
78 {} {0.65822499889 0.911450816064 0.0016162457245} Pt11 1.0 11 1
78 {} {0.158468238378 0.661579823751 0.00210592935158} Pt12 1.0 12 1
78 {} {0.658514948118 0.161386044166 0.0015408377567} Pt13 1.0 13 1
78 {} {0.408619717648 0.411471955017 0.00192947117853} Pt14 1.0 14 1
78 {} {0.408472302182 0.161271419622 0.00155344828421} Pt15 1.0 15 1
78 {} {0.158461037229 0.411328357104 0.00141643655493} Pt16 1.0 16 1
78 {} {0.741785743945 0.744171113226 0.0804757843044} Pt17 1.0 17 1
78 {} {0.741702539253 0.493857379042 0.0805819349443} Pt18 1.0 18 1
78 {} {0.491568045528 0.744674830383 0.0806564299084} Pt19 1.0 19 1
78 {} {-0.00825391545418 0.494114259377 0.080101128883} Pt20 1.0 20 1
78 {} {0.491834173753 -0.00587065643632 0.0806514772606} Pt21 1.0 21 1
78 {} {0.24184329053 0.244007326457 0.0802097236247} Pt22 1.0 22 1
78 {} {0.242113195687 -0.00582813314197 0.0804660048461} Pt23 1.0 23 1
78 {} {-0.00819857885148 0.243396044123 0.0802142112176} Pt24 1.0 24 1
78 {} {0.491340529106 0.494558729511 0.0811084337759} Pt25 1.0 25 1
78 {} {0.241619226384 0.743805920841 0.0816884358334} Pt26 1.0 26 1
78 {} {0.241813581212 0.494115282642 0.0808830866185} Pt27 1.0 27 1
78 {} {-0.00770363473378 0.74382329154 0.0812828615017} Pt28 1.0 28 1
78 {} {0.742201981813 0.243683804514 0.0806373866064} Pt29 1.0 29 1
78 {} {0.741825419793 -0.00610455836784 0.0807818019112} Pt30 1.0 30 1
78 {} {0.492023184102 0.243994531927 0.080641389143} Pt31 1.0 31 1
78 {} {-0.00734526732632 -0.00726557200556 0.0812586489991} Pt32 1.0 32 1
78 {} {0.326177374863 0.325731854983 0.158120274032} Pt33 1.0 33 1
78 {} {0.0753582409265 0.575845338293 0.158377350955} Pt34 1.0 34 1
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78 {} {0.824907044349 0.575936104306 0.15787894094} Pt36 1.0 36 1
78 {} {0.57585039276 0.0770261615807 0.158436367639} Pt37 1.0 37 1
78 {} {0.575450614793 0.826436184208 0.158331467883} Pt38 1.0 38 1
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78 {} {0.825010738088 0.827079480754 0.15847301962} Pt40 1.0 40 1
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78 {} {0.907326078599 0.910175775294 0.23787913435} Pt54 1.0 54 1
78 {} {0.906103802647 0.658840885569 0.236323114855} Pt55 1.0 55 1
78 {} {0.658308150615 0.90926014854 0.237567066038} Pt56 1.0 56 1
78 {} {0.158745014559 0.157877699174 0.237379486813} Pt57 1.0 57 1
78 {} {0.908112684964 0.408516965379 0.237493128455} Pt58 1.0 58 1
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78 {} {0.159367246605 0.909545554499 0.238163526648} Pt63 1.0 63 1
78 {} {0.658288136308 0.658895537982 0.237717983475} Pt64 1.0 64 1
1 {} {0.624068213861 0.330500223902 0.317924903861} H1 1.0 65 1
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1 {} {0.23599106075 0.538525224483 0.326489099961} H3 1.0 67 1
1 {} {0.133548342183 0.70154917182 0.330915542511} H4 1.0 68 1
8 {} {0.453129972941 0.597267220918 0.346943392293} O1 1.0 69 1
8 {} {0.147223689628 0.619454021038 0.313604945761} O2 1.0 70 1
8 {} {0.625823454066 0.339602454397 0.352241148105} O3 1.0 71 1
8 {} {0.36921761257 0.427160706768 0.355657667458} O4 1.0 72 1
16 {} {0.477972696503 0.457218032014 0.372985401505} 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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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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