iterations/neb0_image01_iter15.sci output for 564: 4940072_SO2_t_3990147

Status: finished

#MD System 2.0

@Title neb0_image01

@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 {} {0.664255479812 0.665201547224 0.000128186288618} Pt1 1.0 1 1
78 {} {0.41437522025 0.915053429826 0.000100233448421} Pt2 1.0 2 1
78 {} {0.414367213489 0.665174814133 0.000147326043779} Pt3 1.0 3 1
78 {} {0.164323119745 0.915187469174 3.68924132843e-05} Pt4 1.0 4 1
78 {} {0.914338287116 0.415049805437 0.000162460489338} Pt5 1.0 5 1
78 {} {0.914291000278 0.165105673081 5.07402736782e-05} Pt6 1.0 6 1
78 {} {0.664373273528 0.415085166619 5.38257008419e-05} Pt7 1.0 7 1
78 {} {0.164268688672 0.165146371749 0.000148906724013} Pt8 1.0 8 1
78 {} {0.914255732206 0.91526604948 9.80875204857e-05} Pt9 1.0 9 1
78 {} {0.914246745349 0.665231366807 0.000146119447509} Pt10 1.0 10 1
78 {} {0.664324243453 0.915138252983 7.00656268591e-05} Pt11 1.0 11 1
78 {} {0.164320110575 0.665200966049 0.000165488465452} Pt12 1.0 12 1
78 {} {0.66447865119 0.165039292443 6.90106436493e-05} Pt13 1.0 13 1
78 {} {0.414422688493 0.415100767143 0.000166786408364} Pt14 1.0 14 1
78 {} {0.414420481975 0.165061022743 0.00015583394382} Pt15 1.0 15 1
78 {} {0.164332500427 0.415116187584 9.96150761927e-05} Pt16 1.0 16 1
78 {} {0.747765371422 0.748213284444 0.0790514203931} Pt17 1.0 17 1
78 {} {0.747818804762 0.498410227191 0.0790072665946} Pt18 1.0 18 1
78 {} {0.497740075206 0.748347728575 0.0791676438426} Pt19 1.0 19 1
78 {} {-0.00181939201582 0.498174161204 0.0793107431177} Pt20 1.0 20 1
78 {} {0.497596837625 -0.0016430463247 0.0790376220348} Pt21 1.0 21 1
78 {} {0.247473763155 0.248804817569 0.0792811281299} Pt22 1.0 22 1
78 {} {0.247811027816 -0.00152613231289 0.0789733351613} Pt23 1.0 23 1
78 {} {-0.00181779744678 0.248805855243 0.0792803601474} Pt24 1.0 24 1
78 {} {0.497616797498 0.498510203022 0.0790401556982} Pt25 1.0 25 1
78 {} {0.247770013721 0.748376903847 0.0790653243755} Pt26 1.0 26 1
78 {} {0.247504419874 0.498240084484 0.0792561893375} Pt27 1.0 27 1
78 {} {-0.00201383110047 0.747878998634 0.0790840296755} Pt28 1.0 28 1
78 {} {0.747907218179 0.248287731488 0.0790259908561} Pt29 1.0 29 1
78 {} {0.747729201863 -0.00152876583665 0.0790408364619} Pt30 1.0 30 1
78 {} {0.497157330122 0.248627798567 0.0791084602872} Pt31 1.0 31 1
78 {} {-0.00224365664881 -0.00156797108028 0.0790014566039} Pt32 1.0 32 1
78 {} {0.330612573488 0.331433261623 0.156878215156} Pt33 1.0 33 1
78 {} {0.0815765615519 0.581082232345 0.156832696344} Pt34 1.0 34 1
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78 {} {0.831293959807 0.581088695745 0.156505041165} Pt36 1.0 36 1
78 {} {0.581624868238 0.0813907365599 0.156403179367} Pt37 1.0 37 1
78 {} {0.581558174715 0.831194650879 0.156465739019} Pt38 1.0 38 1
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78 {} {0.831413458632 0.0812728061023 0.156610341279} Pt48 1.0 48 1
78 {} {0.417404897783 0.413251502898 0.234405840564} Pt49 1.0 49 1
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78 {} {0.165214233535 0.66631603804 0.235020838844} Pt53 1.0 53 1
78 {} {0.914886003894 0.914199662676 0.235601048767} Pt54 1.0 54 1
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78 {} {0.665262977354 0.913695207772 0.235550014165} Pt56 1.0 56 1
78 {} {0.165454061073 0.162016506936 0.235469523984} Pt57 1.0 57 1
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78 {} {0.91513690537 0.163684860692 0.235638441522} Pt59 1.0 59 1
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78 {} {0.415506861346 0.913149771777 0.235585511934} Pt61 1.0 61 1
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78 {} {0.165354507684 0.913715250936 0.23552647363} Pt63 1.0 63 1
78 {} {0.664822788625 0.663828838495 0.235666411835} Pt64 1.0 64 1
1 {} {0.49795050748 0.369321411373 0.326424904863} H1 1.0 65 1
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1 {} {0.255079390253 0.456916863766 0.323161096745} H3 1.0 67 1
1 {} {0.0958519472189 0.562924817227 0.321347531522} H4 1.0 68 1
8 {} {0.411600635929 0.449842208358 0.327810497631} O1 1.0 69 1
8 {} {0.164423271748 0.465899386962 0.315476743729} O2 1.0 70 1
8 {} {0.559154311942 0.445610150668 0.396709770018} O3 1.0 71 1
8 {} {0.299888641047 0.573813635855 0.410358861367} O4 1.0 72 1
16 {} {0.435488356379 0.444618980498 0.406148856824} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@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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