iterations/neb0_image05_iter40.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 {} {0.658119190448 0.660990041999 0.00169822976664} Pt1 1.0 1 1
78 {} {0.408136443063 0.911219354113 0.00165627239985} Pt2 1.0 2 1
78 {} {0.408216124739 0.661129147898 0.00206954233955} Pt3 1.0 3 1
78 {} {0.158166151908 0.911086236909 0.00209111837406} Pt4 1.0 4 1
78 {} {0.908041873017 0.410979956463 0.00164026608349} Pt5 1.0 5 1
78 {} {0.908122751057 0.161199553038 0.0017023154252} Pt6 1.0 6 1
78 {} {0.658286144433 0.411074072799 0.00179837460925} Pt7 1.0 7 1
78 {} {0.158052326585 0.161169272047 0.00147940541394} Pt8 1.0 8 1
78 {} {0.908240503537 0.911135341595 0.00211943708762} Pt9 1.0 9 1
78 {} {0.908008050213 0.661189812259 0.00185976528435} Pt10 1.0 10 1
78 {} {0.658022732675 0.911127111756 0.00186804908869} Pt11 1.0 11 1
78 {} {0.158246134493 0.661109425235 0.00201744368472} Pt12 1.0 12 1
78 {} {0.658223110937 0.161136286792 0.00177009093093} Pt13 1.0 13 1
78 {} {0.408305436704 0.411110370663 0.0020824336183} Pt14 1.0 14 1
78 {} {0.408184167248 0.16101326765 0.00187060925524} Pt15 1.0 15 1
78 {} {0.158245158271 0.410945801702 0.00184238630391} Pt16 1.0 16 1
78 {} {0.741551020937 0.744123225786 0.0806950586945} Pt17 1.0 17 1
78 {} {0.741453465842 0.493960687242 0.0807696246558} Pt18 1.0 18 1
78 {} {0.491232584362 0.744504237446 0.0807440463624} Pt19 1.0 19 1
78 {} {-0.00836935695635 0.494179591603 0.080492372947} Pt20 1.0 20 1
78 {} {0.491559465252 -0.00597203744149 0.0808299728758} Pt21 1.0 21 1
78 {} {0.24169803807 0.244045009978 0.0806324196072} Pt22 1.0 22 1
78 {} {0.241718887041 -0.00588524215291 0.0805965601709} Pt23 1.0 23 1
78 {} {-0.0083710352546 0.243676912724 0.0805496698205} Pt24 1.0 24 1
78 {} {0.490991603407 0.494551697612 0.0811177084812} Pt25 1.0 25 1
78 {} {0.241299490568 0.7438188686 0.0814698862106} Pt26 1.0 26 1
78 {} {0.241513815612 0.494299452088 0.081056303939} Pt27 1.0 27 1
78 {} {-0.00792752138553 0.743883620135 0.0811930024748} Pt28 1.0 28 1
78 {} {0.741742509193 0.243930313378 0.0807550425484} Pt29 1.0 29 1
78 {} {0.741558597555 -0.00607564143659 0.0808162794415} Pt30 1.0 30 1
78 {} {0.491547438079 0.244068496639 0.0808223749621} Pt31 1.0 31 1
78 {} {-0.00775611644293 -0.00704549007856 0.0811858833728} Pt32 1.0 32 1
78 {} {0.325785923175 0.326436076576 0.158470167603} Pt33 1.0 33 1
78 {} {0.0749889227812 0.576365533139 0.158545471399} Pt34 1.0 34 1
78 {} {0.074248129631 0.326387059849 0.157883675077} Pt35 1.0 35 1
78 {} {0.824813175344 0.576165448923 0.158107086102} Pt36 1.0 36 1
78 {} {0.57543318796 0.0771414512104 0.158486338797} Pt37 1.0 37 1
78 {} {0.575199531239 0.826438464866 0.158420359869} Pt38 1.0 38 1
78 {} {0.324871719176 0.07684698436 0.158355497149} Pt39 1.0 39 1
78 {} {0.824757588193 0.827234405223 0.158476039382} Pt40 1.0 40 1
78 {} {0.575070031873 0.576344637011 0.158641430839} Pt41 1.0 41 1
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78 {} {0.325185808538 0.826861414295 0.158634831985} Pt45 1.0 45 1
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78 {} {0.825471137837 0.0768145224602 0.158393014919} Pt48 1.0 48 1
78 {} {0.411415538521 0.406107461404 0.237772834044} Pt49 1.0 49 1
78 {} {0.409388459109 0.158066175772 0.237648699117} Pt50 1.0 50 1
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78 {} {0.658961842488 0.158986096229 0.23803674145} Pt52 1.0 52 1
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78 {} {0.906926867446 0.910824933477 0.237647819359} Pt54 1.0 54 1
78 {} {0.905705214042 0.659408761309 0.236626025147} Pt55 1.0 55 1
78 {} {0.657970083003 0.909673527856 0.237589998921} Pt56 1.0 56 1
78 {} {0.158723823575 0.158419803916 0.237561364942} Pt57 1.0 57 1
78 {} {0.908093194658 0.408792310577 0.237687661043} Pt58 1.0 58 1
78 {} {0.908556190327 0.159359962428 0.23780510684} Pt59 1.0 59 1
78 {} {0.659030926513 0.4088095285 0.238812247654} Pt60 1.0 60 1
78 {} {0.408740069296 0.908853676896 0.237605872354} Pt61 1.0 61 1
78 {} {0.410153400696 0.658848548336 0.238070390964} Pt62 1.0 62 1
78 {} {0.159170606125 0.909977160805 0.237866483896} Pt63 1.0 63 1
78 {} {0.658270912081 0.658997623251 0.237741432181} Pt64 1.0 64 1
1 {} {0.624679971124 0.334589439338 0.317833053016} H1 1.0 65 1
1 {} {0.458365591446 0.587122235775 0.31152842651} H2 1.0 66 1
1 {} {0.238799360248 0.535316829508 0.325029729992} H3 1.0 67 1
1 {} {0.138161444645 0.699308014495 0.327944671832} H4 1.0 68 1
8 {} {0.454962460204 0.595791417841 0.346541762171} O1 1.0 69 1
8 {} {0.148600801492 0.616530548879 0.312725094264} O2 1.0 70 1
8 {} {0.627017746475 0.339684728851 0.3525284312} O3 1.0 71 1
8 {} {0.370449184101 0.428112073674 0.354646995049} O4 1.0 72 1
16 {} {0.478451143103 0.45690811754 0.372466466972} 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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@Columns Bond
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	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
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