iterations/neb0_image05_iter48.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
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78 {} {0.408216205249 0.911406132876 0.00142365606876} Pt2 1.0 2 1
78 {} {0.408222646898 0.661411008967 0.00207647745971} Pt3 1.0 3 1
78 {} {0.158313810177 0.911196246372 0.00210926335427} Pt4 1.0 4 1
78 {} {0.908066930311 0.411154335537 0.00131471512371} Pt5 1.0 5 1
78 {} {0.908288372193 0.161275511281 0.00151533895721} Pt6 1.0 6 1
78 {} {0.658362401861 0.411287814539 0.0016542766069} Pt7 1.0 7 1
78 {} {0.158185207799 0.161295057792 0.00113591304173} Pt8 1.0 8 1
78 {} {0.908406664639 0.911288394783 0.00214648743141} Pt9 1.0 9 1
78 {} {0.908110118246 0.661458025871 0.0016678516127} Pt10 1.0 10 1
78 {} {0.65811025685 0.91132222925 0.00169467629433} Pt11 1.0 11 1
78 {} {0.158358589454 0.661406975801 0.00209469106225} Pt12 1.0 12 1
78 {} {0.658365972939 0.16127879476 0.00159951747561} Pt13 1.0 13 1
78 {} {0.408481339584 0.411336126238 0.00199422000439} Pt14 1.0 14 1
78 {} {0.408337579562 0.161144940035 0.00166103674292} Pt15 1.0 15 1
78 {} {0.15836359219 0.411162333003 0.00155556258046} Pt16 1.0 16 1
78 {} {0.741651037281 0.744142718896 0.0805474364606} Pt17 1.0 17 1
78 {} {0.7415148502 0.493870865572 0.0806637633715} Pt18 1.0 18 1
78 {} {0.491394569853 0.744625125608 0.0806969397083} Pt19 1.0 19 1
78 {} {-0.00835521401764 0.494152290785 0.0802331942946} Pt20 1.0 20 1
78 {} {0.491697933328 -0.00597259629319 0.0807351661062} Pt21 1.0 21 1
78 {} {0.24174877719 0.243949365246 0.0803566819883} Pt22 1.0 22 1
78 {} {0.241969219174 -0.00589319787523 0.0805180370278} Pt23 1.0 23 1
78 {} {-0.0083308133121 0.243377934445 0.0803106299851} Pt24 1.0 24 1
78 {} {0.491178358426 0.494577492109 0.0811462168414} Pt25 1.0 25 1
78 {} {0.241440090686 0.743805745816 0.0817019033043} Pt26 1.0 26 1
78 {} {0.241651136387 0.494215988321 0.0809736667095} Pt27 1.0 27 1
78 {} {-0.0078019072641 0.743825474854 0.0813111524061} Pt28 1.0 28 1
78 {} {0.742061735079 0.243698314467 0.0806759834484} Pt29 1.0 29 1
78 {} {0.741681795141 -0.00611057257431 0.0808060192808} Pt30 1.0 30 1
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78 {} {0.326022007831 0.32588479594 0.158199602543} Pt33 1.0 33 1
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78 {} {0.907067128159 0.910432828683 0.23789009107} Pt54 1.0 54 1
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78 {} {0.658133551881 0.909408945678 0.237626715679} Pt56 1.0 56 1
78 {} {0.15867045291 0.157949965509 0.237497187733} Pt57 1.0 57 1
78 {} {0.907978011098 0.408607558523 0.237640637992} Pt58 1.0 58 1
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78 {} {0.658138562611 0.658957651259 0.237794871309} Pt64 1.0 64 1
1 {} {0.624974888241 0.331586685666 0.317981586401} H1 1.0 65 1
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1 {} {0.236189579574 0.538560113277 0.325933367673} H3 1.0 67 1
1 {} {0.135779308538 0.701129601436 0.330028899495} H4 1.0 68 1
8 {} {0.454076489993 0.596657276474 0.346689494022} O1 1.0 69 1
8 {} {0.147936662434 0.619775662744 0.313205333424} O2 1.0 70 1
8 {} {0.627659274809 0.339077673053 0.352087802776} O3 1.0 71 1
8 {} {0.369031280414 0.426967353525 0.354975069673} O4 1.0 72 1
16 {} {0.479026438314 0.456951547476 0.372171384173} 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}}
	Key	int	0
@end
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