iterations/neb0_image05_iter37.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 {} {0.65811998353 0.660982623748 0.00170020452909} Pt1 1.0 1 1
78 {} {0.408137969077 0.911210968189 0.00166008301024} Pt2 1.0 2 1
78 {} {0.408225766292 0.661110232382 0.00205494229537} Pt3 1.0 3 1
78 {} {0.158161451749 0.91108532348 0.00207499578138} Pt4 1.0 4 1
78 {} {0.908045717072 0.410970911787 0.00165282436836} Pt5 1.0 5 1
78 {} {0.908113345736 0.161202084591 0.00170015579101} Pt6 1.0 6 1
78 {} {0.65829027252 0.411060548413 0.00179415803499} Pt7 1.0 7 1
78 {} {0.158045867713 0.161165205868 0.00149136935908} Pt8 1.0 8 1
78 {} {0.908230230371 0.911130167069 0.00210283742309} Pt9 1.0 9 1
78 {} {0.908004659377 0.661171069639 0.00186214660162} Pt10 1.0 10 1
78 {} {0.658019741824 0.911116582253 0.00186770750503} Pt11 1.0 11 1
78 {} {0.158244051388 0.661089464268 0.00199390432778} Pt12 1.0 12 1
78 {} {0.658220365281 0.161130532887 0.00176803845484} Pt13 1.0 13 1
78 {} {0.408298175511 0.411096000595 0.00207623566466} Pt14 1.0 14 1
78 {} {0.408176912399 0.161007622055 0.00187378068579} Pt15 1.0 15 1
78 {} {0.158240895735 0.410931260996 0.00185306539318} Pt16 1.0 16 1
78 {} {0.741552154976 0.744123089784 0.0807122768857} Pt17 1.0 17 1
78 {} {0.741462975517 0.493968690994 0.0807817032479} Pt18 1.0 18 1
78 {} {0.491221760684 0.744499903842 0.0807512183973} Pt19 1.0 19 1
78 {} {-0.00835638874126 0.49418144274 0.0805170379178} Pt20 1.0 20 1
78 {} {0.491553768675 -0.00596409506787 0.0808424308464} Pt21 1.0 21 1
78 {} {0.241705038583 0.244061454795 0.0806608585682} Pt22 1.0 22 1
78 {} {0.241703229299 -0.00587622778568 0.0806032858227} Pt23 1.0 23 1
78 {} {-0.00835823869585 0.243710847143 0.0805748965429} Pt24 1.0 24 1
78 {} {0.490968301703 0.494556418431 0.0811221092028} Pt25 1.0 25 1
78 {} {0.241292830896 0.743812311741 0.0814548447277} Pt26 1.0 26 1
78 {} {0.241510190899 0.494305357388 0.0810724398009} Pt27 1.0 27 1
78 {} {-0.0079223309259 0.743884451929 0.0811883677923} Pt28 1.0 28 1
78 {} {0.741716044125 0.24395778487 0.0807658764169} Pt29 1.0 29 1
78 {} {0.741557877813 -0.00607637508984 0.0808204967616} Pt30 1.0 30 1
78 {} {0.491509990529 0.244087004163 0.0808384699607} Pt31 1.0 31 1
78 {} {-0.00776388863487 -0.00704237553555 0.0811861883214} Pt32 1.0 32 1
78 {} {0.325771051176 0.326487685354 0.158503300137} Pt33 1.0 33 1
78 {} {0.0749729128849 0.576414237767 0.158566473367} Pt34 1.0 34 1
78 {} {0.0742757822217 0.326426631881 0.157925218392} Pt35 1.0 35 1
78 {} {0.824826047535 0.57618597802 0.158133139484} Pt36 1.0 36 1
78 {} {0.575417893324 0.0771522704125 0.15850257477} Pt37 1.0 37 1
78 {} {0.57519415525 0.826438435644 0.158438952408} Pt38 1.0 38 1
78 {} {0.324874144149 0.0768544142328 0.158375810007} Pt39 1.0 39 1
78 {} {0.824762337411 0.827247126307 0.158489472395} Pt40 1.0 40 1
78 {} {0.575068589484 0.57635006499 0.158655618355} Pt41 1.0 41 1
78 {} {0.575587930902 0.327120348523 0.158574855712} Pt42 1.0 42 1
78 {} {0.324520303483 0.576886459521 0.15953560293} Pt43 1.0 43 1
78 {} {0.824754026866 0.326645499909 0.158711765565} Pt44 1.0 44 1
78 {} {0.325193270894 0.826856272285 0.15864605754} Pt45 1.0 45 1
78 {} {0.0748091308294 0.0764635624137 0.158361760513} Pt46 1.0 46 1
78 {} {0.0762201775701 0.824616420945 0.160113784958} Pt47 1.0 47 1
78 {} {0.82544784757 0.076842917279 0.158397676097} Pt48 1.0 48 1
78 {} {0.411385548579 0.406190696472 0.23775922959} Pt49 1.0 49 1
78 {} {0.40937809162 0.158135956935 0.237641173313} Pt50 1.0 50 1
78 {} {0.15878767032 0.405176907794 0.236280512357} Pt51 1.0 51 1
78 {} {0.658914327286 0.159028651285 0.23802512849} Pt52 1.0 52 1
78 {} {0.158941735394 0.656375783328 0.238836208962} Pt53 1.0 53 1
78 {} {0.906934336389 0.910856483983 0.237617916468} Pt54 1.0 54 1
78 {} {0.90571612853 0.659441870632 0.236628148541} Pt55 1.0 55 1
78 {} {0.657963145121 0.909705936437 0.237576660373} Pt56 1.0 56 1
78 {} {0.158738110233 0.158480766533 0.2375589143} Pt57 1.0 57 1
78 {} {0.908113990705 0.408811867115 0.237682487459} Pt58 1.0 58 1
78 {} {0.908549024019 0.159382697809 0.237779834921} Pt59 1.0 59 1
78 {} {0.65902042656 0.408827491876 0.238791481944} Pt60 1.0 60 1
78 {} {0.408739215779 0.908871640623 0.237588826366} Pt61 1.0 61 1
78 {} {0.410121065748 0.658858953067 0.238057224622} Pt62 1.0 62 1
78 {} {0.159170585571 0.909991106516 0.23783300884} Pt63 1.0 63 1
78 {} {0.65829452755 0.658997919667 0.237725249379} Pt64 1.0 64 1
1 {} {0.624782627132 0.33472404844 0.317816313954} H1 1.0 65 1
1 {} {0.458538189754 0.586783997054 0.311407230848} H2 1.0 66 1
1 {} {0.239001571147 0.534809299877 0.324947587117} H3 1.0 67 1
1 {} {0.138124485695 0.699293654895 0.327799297737} H4 1.0 68 1
8 {} {0.45491830669 0.596063710254 0.346573154399} O1 1.0 69 1
8 {} {0.14862381322 0.616282212843 0.312612781884} O2 1.0 70 1
8 {} {0.626266626212 0.339810620506 0.352532535682} O3 1.0 71 1
8 {} {0.370801759247 0.427544476981 0.354656782432} O4 1.0 72 1
16 {} {0.478714528829 0.4572340724 0.372702664497} 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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