#MD System 2.0

@Title neb0_image04

@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 {} {0.659702613407 0.661967907384 0.00206102228863} Pt1 1.0 1 1
78 {} {0.409700874038 0.91197437246 0.0020569739981} Pt2 1.0 2 1
78 {} {0.409713292405 0.661960209045 0.00206814486902} Pt3 1.0 3 1
78 {} {0.159705121455 0.911978623865 0.00206396506394} Pt4 1.0 4 1
78 {} {0.909700460708 0.411955970859 0.00206294272787} Pt5 1.0 5 1
78 {} {0.909705553616 0.161966417583 0.00205845577285} Pt6 1.0 6 1
78 {} {0.659714415221 0.411963397922 0.0020586041353} Pt7 1.0 7 1
78 {} {0.159698919154 0.161958444461 0.00205464505745} Pt8 1.0 8 1
78 {} {0.909698872216 0.911976555967 0.00206735244755} Pt9 1.0 9 1
78 {} {0.909695930067 0.661965947555 0.00206531838823} Pt10 1.0 10 1
78 {} {0.659693237836 0.911966759467 0.00206530653917} Pt11 1.0 11 1
78 {} {0.159703188489 0.661965447619 0.00206077862868} Pt12 1.0 12 1
78 {} {0.659714102122 0.161958939647 0.0020591758018} Pt13 1.0 13 1
78 {} {0.409716744908 0.411958989298 0.00206874648738} Pt14 1.0 14 1
78 {} {0.409705287487 0.161959925667 0.00206531751032} Pt15 1.0 15 1
78 {} {0.159702900092 0.411955547239 0.00206548694677} Pt16 1.0 16 1
78 {} {0.743044102002 0.745279885538 0.080111471597} Pt17 1.0 17 1
78 {} {0.743042693472 0.495279550255 0.0801111859043} Pt18 1.0 18 1
78 {} {0.49303175907 0.745305255352 0.0801148046277} Pt19 1.0 19 1
78 {} {-0.00691709062645 0.495299779645 0.0801251470309} Pt20 1.0 20 1
78 {} {0.493035208834 -0.00472356093996 0.0801150650809} Pt21 1.0 21 1
78 {} {0.243044487977 0.245306633885 0.0801192627142} Pt22 1.0 22 1
78 {} {0.243052546893 -0.00471619732548 0.080101957248} Pt23 1.0 23 1
78 {} {-0.00693272556767 0.245303569552 0.0801135876587} Pt24 1.0 24 1
78 {} {0.492987274572 0.495311680682 0.0801300233327} Pt25 1.0 25 1
78 {} {0.243028520375 0.745243902603 0.0801287288181} Pt26 1.0 26 1
78 {} {0.243008549328 0.49531086941 0.0801498734273} Pt27 1.0 27 1
78 {} {-0.00690458832386 0.745217218198 0.0801327437785} Pt28 1.0 28 1
78 {} {0.74302968564 0.245295610906 0.0801084720564} Pt29 1.0 29 1
78 {} {0.743046949231 -0.00472726862512 0.0801133569595} Pt30 1.0 30 1
78 {} {0.492998734917 0.245302278934 0.0801226688845} Pt31 1.0 31 1
78 {} {-0.0069190681426 -0.004798101913 0.0801272013897} Pt32 1.0 32 1
78 {} {0.326719893023 0.328194617451 0.158228602148} Pt33 1.0 33 1
78 {} {0.0770610638116 0.577936275311 0.158337106608} Pt34 1.0 34 1
78 {} {0.0768266363157 0.328102130787 0.157889163869} Pt35 1.0 35 1
78 {} {0.826661874162 0.577578017498 0.157655262438} Pt36 1.0 36 1
78 {} {0.576809105228 0.0780929754934 0.157723311497} Pt37 1.0 37 1
78 {} {0.576655917327 0.827751779699 0.157754506087} Pt38 1.0 38 1
78 {} {0.326560773615 0.077875259848 0.157703124775} Pt39 1.0 39 1
78 {} {0.826509065222 0.828063240453 0.157678942739} Pt40 1.0 40 1
78 {} {0.576717977902 0.577591695297 0.157764276725} Pt41 1.0 41 1
78 {} {0.576545344488 0.328208986338 0.157784418326} Pt42 1.0 42 1
78 {} {0.326277862746 0.578112060464 0.15834568507} Pt43 1.0 43 1
78 {} {0.826738055118 0.327651035092 0.157749067688} Pt44 1.0 44 1
78 {} {0.326568798686 0.827880279044 0.157731518842} Pt45 1.0 45 1
78 {} {0.0763311726416 0.0779836570865 0.157623931434} Pt46 1.0 46 1
78 {} {0.0768584551144 0.827388697255 0.158085343791} Pt47 1.0 47 1
78 {} {0.826644072264 0.0782315682969 0.157671644143} Pt48 1.0 48 1
78 {} {0.412684586908 0.409010741662 0.237323528313} Pt49 1.0 49 1
78 {} {0.411130410928 0.158874710465 0.236909647545} Pt50 1.0 50 1
78 {} {0.16009285526 0.408765597055 0.237316769918} Pt51 1.0 51 1
78 {} {0.660774088555 0.159817488484 0.237226129276} Pt52 1.0 52 1
78 {} {0.159329957215 0.661727011311 0.23770113908} Pt53 1.0 53 1
78 {} {0.908776588085 0.911844338758 0.236814760945} Pt54 1.0 54 1
78 {} {0.907912281332 0.661175973025 0.236622421779} Pt55 1.0 55 1
78 {} {0.659887899086 0.910464774585 0.237057337495} Pt56 1.0 56 1
78 {} {0.160432132951 0.159443019511 0.236921879299} Pt57 1.0 57 1
78 {} {0.909656590029 0.410134790189 0.236975747604} Pt58 1.0 58 1
78 {} {0.910492764989 0.160304563768 0.237169725323} Pt59 1.0 59 1
78 {} {0.661227421953 0.410095258553 0.237517929343} Pt60 1.0 60 1
78 {} {0.410534066243 0.910082613378 0.237081112058} Pt61 1.0 61 1
78 {} {0.411939858789 0.660833162409 0.237305637709} Pt62 1.0 62 1
78 {} {0.160715806954 0.91125321247 0.236965185129} Pt63 1.0 63 1
78 {} {0.660268144578 0.660332057622 0.237175956871} Pt64 1.0 64 1
1 {} {0.59279292106 0.340062892279 0.317698785252} H1 1.0 65 1
1 {} {0.448252925777 0.570831062364 0.312894304294} H2 1.0 66 1
1 {} {0.248511949864 0.515058343759 0.324553338725} H3 1.0 67 1
1 {} {0.134149541976 0.658269129116 0.324072315806} H4 1.0 68 1
8 {} {0.446121449665 0.549370671412 0.341239488532} O1 1.0 69 1
8 {} {0.152846086416 0.567940661868 0.314343759504} O2 1.0 70 1
8 {} {0.614368691108 0.371288570928 0.365963407922} O3 1.0 71 1
8 {} {0.328981505197 0.485032263171 0.367012360974} O4 1.0 72 1
16 {} {0.473849042733 0.45173966774 0.383265011434} 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} {11.0868987273 11.0868987273 29.0524125455 90 90 60.0000025455} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868987273 0 0} {5.54344893707 9.60153619328 0} {0 0 29.0524125455}} {{0.0901965486108 0 0} {-0.0520749962776 0.10415000057 0} {0 0 0.0344205493583}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
	Atom2	reference	Atom
	CellOffset2	int	{{0 0 0}}
	Key	int	0
@end
@data
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