#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 {} {0.659783878686 0.662037405669 0.00194416777481} Pt1 1.0 1 1
78 {} {0.409781781992 0.912050453366 0.0019352676201} Pt2 1.0 2 1
78 {} {0.40980922984 0.662021967128 0.00195958990142} Pt3 1.0 3 1
78 {} {0.159792872074 0.912059915302 0.00195150647412} Pt4 1.0 4 1
78 {} {0.909779828774 0.412013642373 0.00194938706005} Pt5 1.0 5 1
78 {} {0.909788262483 0.162035926113 0.00193797788358} Pt6 1.0 6 1
78 {} {0.659813720013 0.412026286389 0.00193900389449} Pt7 1.0 7 1
78 {} {0.159778709625 0.162015513908 0.00193100837674} Pt8 1.0 8 1
78 {} {0.909776966612 0.91205588762 0.00195856926935} Pt9 1.0 9 1
78 {} {0.909770347474 0.662034382782 0.00195338760099} Pt10 1.0 10 1
78 {} {0.6597666388 0.912034464489 0.001953660453} Pt11 1.0 11 1
78 {} {0.15978900644 0.662030701317 0.00194375006557} Pt12 1.0 12 1
78 {} {0.659810008431 0.162020011209 0.0019403553394} Pt13 1.0 13 1
78 {} {0.40981473838 0.41201724364 0.00196150273157} Pt14 1.0 14 1
78 {} {0.409793216844 0.162021044324 0.00195391181534} Pt15 1.0 15 1
78 {} {0.159787701167 0.412011206644 0.00195433738074} Pt16 1.0 16 1
78 {} {0.743134500658 0.745329084776 0.0801629569552} Pt17 1.0 17 1
78 {} {0.743132289232 0.495329828899 0.0801648396992} Pt18 1.0 18 1
78 {} {0.493106509153 0.745385586813 0.0801695135933} Pt19 1.0 19 1
78 {} {-0.00677780388453 0.4953651405 0.0801910141139} Pt20 1.0 20 1
78 {} {0.49311666586 -0.00468115969609 0.0801710672929} Pt21 1.0 21 1
78 {} {0.243139222544 0.245381396128 0.0801799516093} Pt22 1.0 22 1
78 {} {0.243161588519 -0.0046695026212 0.0801447796839} Pt23 1.0 23 1
78 {} {-0.00680593092071 0.245373929842 0.0801682952526} Pt24 1.0 24 1
78 {} {0.493012209338 0.495403882206 0.0802008447674} Pt25 1.0 25 1
78 {} {0.243106517163 0.745250973078 0.0802004570218} Pt26 1.0 26 1
78 {} {0.243067386221 0.495389530491 0.0802455870895} Pt27 1.0 27 1
78 {} {-0.00675112220259 0.745193332227 0.0802082473029} Pt28 1.0 28 1
78 {} {0.743114645942 0.245355419711 0.0801574302889} Pt29 1.0 29 1
78 {} {0.743142016631 -0.00469075673258 0.0801679260729} Pt30 1.0 30 1
78 {} {0.493034380565 0.245373712628 0.0801861043863} Pt31 1.0 31 1
78 {} {-0.00677874893129 -0.00484075280645 0.080198858652} Pt32 1.0 32 1
78 {} {0.326785928291 0.328261646573 0.158197453631} Pt33 1.0 33 1
78 {} {0.0770951471608 0.577956190019 0.158246345545} Pt34 1.0 34 1
78 {} {0.0769189759798 0.328166794216 0.15787941277} Pt35 1.0 35 1
78 {} {0.82675862453 0.577644087019 0.157641450987} Pt36 1.0 36 1
78 {} {0.576906986502 0.0781730503878 0.157711910572} Pt37 1.0 37 1
78 {} {0.576744103723 0.82781245963 0.157740242926} Pt38 1.0 38 1
78 {} {0.326657918473 0.0779339317142 0.157686100907} Pt39 1.0 39 1
78 {} {0.826604584936 0.828130129314 0.157665024668} Pt40 1.0 40 1
78 {} {0.576834223755 0.577605503501 0.157762529115} Pt41 1.0 41 1
78 {} {0.576692879757 0.328238581025 0.157756161681} Pt42 1.0 42 1
78 {} {0.326387853378 0.578172539941 0.158304215447} Pt43 1.0 43 1
78 {} {0.826786911468 0.327751719432 0.157750251131} Pt44 1.0 44 1
78 {} {0.326650588283 0.827968184503 0.157714868048} Pt45 1.0 45 1
78 {} {0.0764260376047 0.0780542039143 0.157614124629} Pt46 1.0 46 1
78 {} {0.0770309894604 0.827341563861 0.158118487342} Pt47 1.0 47 1
78 {} {0.82670796188 0.0782968932449 0.15766753575} Pt48 1.0 48 1
78 {} {0.412825975574 0.40901846649 0.237307073125} Pt49 1.0 49 1
78 {} {0.411169374889 0.159020915181 0.236880614076} Pt50 1.0 50 1
78 {} {0.160212363325 0.408694935943 0.237180298657} Pt51 1.0 51 1
78 {} {0.660791768954 0.160016747855 0.237298834522} Pt52 1.0 52 1
78 {} {0.159541317914 0.66155536085 0.237601243437} Pt53 1.0 53 1
78 {} {0.908928006063 0.911853445114 0.236806920011} Pt54 1.0 54 1
78 {} {0.908001452384 0.661246914566 0.236556352229} Pt55 1.0 55 1
78 {} {0.659983399977 0.910528846523 0.237018684196} Pt56 1.0 56 1
78 {} {0.160523459074 0.159555054405 0.236894816689} Pt57 1.0 57 1
78 {} {0.909791200494 0.410199912088 0.236946582152} Pt58 1.0 58 1
78 {} {0.910602647661 0.160350236812 0.237120483646} Pt59 1.0 59 1
78 {} {0.661146496562 0.410077203176 0.237654429971} Pt60 1.0 60 1
78 {} {0.410634406602 0.910129168905 0.237048441871} Pt61 1.0 61 1
78 {} {0.411932525923 0.660948990514 0.237223901601} Pt62 1.0 62 1
78 {} {0.160797353627 0.91128441797 0.236946830105} Pt63 1.0 63 1
78 {} {0.66034301627 0.660405983572 0.237135510591} Pt64 1.0 64 1
1 {} {0.592400699785 0.340710620744 0.318333363594} H1 1.0 65 1
1 {} {0.448745933303 0.571859217246 0.310322943267} H2 1.0 66 1
1 {} {0.252167561754 0.511394631503 0.324929561835} H3 1.0 67 1
1 {} {0.131881211709 0.660643084869 0.324512059286} H4 1.0 68 1
8 {} {0.445010788147 0.557825007219 0.341058261452} O1 1.0 69 1
8 {} {0.149491498959 0.565686763132 0.313278873966} O2 1.0 70 1
8 {} {0.622271273916 0.362085162637 0.365575719165} O3 1.0 71 1
8 {} {0.316939978465 0.482169605407 0.369049229909} O4 1.0 72 1
16 {} {0.475249528903 0.453815543321 0.385558972098} 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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@end
@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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