#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 {} {0.659735580783 0.661995760475 0.00201503428808} Pt1 1.0 1 1
78 {} {0.409733601245 0.912004875866 0.00200910670429} Pt2 1.0 2 1
78 {} {0.409751847529 0.66198488902 0.00202535599758} Pt3 1.0 3 1
78 {} {0.159740392108 0.912011117002 0.00201962361506} Pt4 1.0 4 1
78 {} {0.909732590816 0.411979138433 0.0020181445482} Pt5 1.0 5 1
78 {} {0.909739157178 0.161994145018 0.00201112960414} Pt6 1.0 6 1
78 {} {0.659754145509 0.411988769977 0.00201155528831} Pt7 1.0 7 1
78 {} {0.159731218972 0.161981486484 0.00200603595602} Pt8 1.0 8 1
78 {} {0.909730504602 0.912008252594 0.00202442345809} Pt9 1.0 9 1
78 {} {0.909726160975 0.661993297487 0.00202126620789} Pt10 1.0 10 1
78 {} {0.659722898402 0.911993968223 0.00202129122893} Pt11 1.0 11 1
78 {} {0.159737672914 0.661991779487 0.00201467784767} Pt12 1.0 12 1
78 {} {0.659752662209 0.16198335792 0.00201241649006} Pt13 1.0 13 1
78 {} {0.409756239542 0.411982457376 0.00202640990743} Pt14 1.0 14 1
78 {} {0.409740638251 0.161984438679 0.00202136917936} Pt15 1.0 15 1
78 {} {0.159737057311 0.411977921427 0.00202167531758} Pt16 1.0 16 1
78 {} {0.743080675769 0.745299713615 0.0801316143307} Pt17 1.0 17 1
78 {} {0.743078902498 0.49529967495 0.080132030267} Pt18 1.0 18 1
78 {} {0.493062438259 0.745337085194 0.0801362087473} Pt19 1.0 19 1
78 {} {-0.00686160721868 0.495326236974 0.0801510138111} Pt20 1.0 20 1
78 {} {0.493068262569 -0.00470629442841 0.0801369232483} Pt21 1.0 21 1
78 {} {0.243082452789 0.245336767692 0.0801429739034} Pt22 1.0 22 1
78 {} {0.243095774293 -0.00469694240799 0.0801186858783} Pt23 1.0 23 1
78 {} {-0.00688250251188 0.24533204088 0.080134845402} Pt24 1.0 24 1
78 {} {0.492998370025 0.495347913304 0.0801577855442} Pt25 1.0 25 1
78 {} {0.243059964698 0.745247406901 0.0801566794036} Pt26 1.0 26 1
78 {} {0.243032239976 0.495342584199 0.0801872700215} Pt27 1.0 27 1
78 {} {-0.00684364952667 0.745208670811 0.0801622433484} Pt28 1.0 28 1
78 {} {0.743063530613 0.245320020496 0.0801275860371} Pt29 1.0 29 1
78 {} {0.743085323338 -0.00471202402729 0.0801346282688} Pt30 1.0 30 1
78 {} {0.493014223624 0.245330879213 0.0801474729995} Pt31 1.0 31 1
78 {} {-0.0068634987597 -0.00481397219546 0.0801549592313} Pt32 1.0 32 1
78 {} {0.326745888416 0.328221552946 0.158215839974} Pt33 1.0 33 1
78 {} {0.0770759088154 0.577944874232 0.158301322261} Pt34 1.0 34 1
78 {} {0.0768639563275 0.32812833773 0.15788478904} Pt35 1.0 35 1
78 {} {0.826700992462 0.577604790019 0.157649273256} Pt36 1.0 36 1
78 {} {0.576848242492 0.0781248356958 0.157718066345} Pt37 1.0 37 1
78 {} {0.576691439573 0.827776277822 0.157748264051} Pt38 1.0 38 1
78 {} {0.326599823809 0.0778988504675 0.157695782179} Pt39 1.0 39 1
78 {} {0.826547604124 0.828089848309 0.157672758306} Pt40 1.0 40 1
78 {} {0.576764243237 0.577598043281 0.157762785282} Pt41 1.0 41 1
78 {} {0.57660408893 0.32822134085 0.157772139323} Pt42 1.0 42 1
78 {} {0.32632176376 0.578136726107 0.158328613062} Pt43 1.0 43 1
78 {} {0.826758383215 0.327691219879 0.157748695078} Pt44 1.0 44 1
78 {} {0.326601803696 0.82791523521 0.157724438686} Pt45 1.0 45 1
78 {} {0.0763698286738 0.0780117778822 0.15761948759} Pt46 1.0 46 1
78 {} {0.0769262148657 0.827371967149 0.158096898779} Pt47 1.0 47 1
78 {} {0.826670173833 0.0782576189481 0.157669426536} Pt48 1.0 48 1
78 {} {0.412740324549 0.409015214743 0.237316325748} Pt49 1.0 49 1
78 {} {0.411146508645 0.158932813294 0.236898011539} Pt50 1.0 50 1
78 {} {0.160141357818 0.408739384672 0.237263882516} Pt51 1.0 51 1
78 {} {0.660782184092 0.159896399638 0.23725407359} Pt52 1.0 52 1
78 {} {0.159415050005 0.661664124685 0.237658330356} Pt53 1.0 53 1
78 {} {0.90883758969 0.911847780496 0.23681144801} Pt54 1.0 54 1
78 {} {0.907949388065 0.661204249953 0.236596750122} Pt55 1.0 55 1
78 {} {0.65992671321 0.910489956 0.237041973738} Pt56 1.0 56 1
78 {} {0.160468891605 0.159487660609 0.236910950038} Pt57 1.0 57 1
78 {} {0.909711043048 0.410161183044 0.236963959133} Pt58 1.0 58 1
78 {} {0.910537401217 0.16032268069 0.237150144589} Pt59 1.0 59 1
78 {} {0.66119556786 0.41008923283 0.237571141213} Pt60 1.0 60 1
78 {} {0.410574383845 0.910101433967 0.23706807568} Pt61 1.0 61 1
78 {} {0.411937778636 0.660878435073 0.237274736042} Pt62 1.0 62 1
78 {} {0.160748862072 0.911265493687 0.236957791062} Pt63 1.0 63 1
78 {} {0.660298599046 0.660362385295 0.237159926143} Pt64 1.0 64 1
1 {} {0.592610751088 0.34031492514 0.317934318648} H1 1.0 65 1
1 {} {0.448423460408 0.571274741257 0.311893952696} H2 1.0 66 1
1 {} {0.250077181084 0.513532829721 0.32470867953} H3 1.0 67 1
1 {} {0.133212396182 0.659386148411 0.324265961227} H4 1.0 68 1
8 {} {0.445718301088 0.552894011628 0.341054277068} O1 1.0 69 1
8 {} {0.151434684606 0.566901380275 0.313897131883} O2 1.0 70 1
8 {} {0.617684552198 0.367547855102 0.365818638847} O3 1.0 71 1
8 {} {0.323646534421 0.483960778859 0.367785086844} O4 1.0 72 1
16 {} {0.474761058967 0.452399600739 0.384324791501} 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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