#MD System 2.0

@Title neb1_max2_image01

@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 {} {0.660961374702 0.663171728681 0.000637824094339} Pt1 1.0 1 1
78 {} {0.411162919561 0.913098638019 0.000435735086184} Pt2 1.0 2 1
78 {} {0.41117241215 0.663198036598 0.000574728518318} Pt3 1.0 3 1
78 {} {0.160901106235 0.913250441989 0.000675826959763} Pt4 1.0 4 1
78 {} {0.911031069743 0.41298936243 0.000716356726752} Pt5 1.0 5 1
78 {} {0.911380468673 0.162812531409 0.000975646133799} Pt6 1.0 6 1
78 {} {0.661277363995 0.412949771318 0.000691274357874} Pt7 1.0 7 1
78 {} {0.161300585531 0.163170759738 0.000829778814112} Pt8 1.0 8 1
78 {} {0.910910929722 0.913094781471 0.000786807943618} Pt9 1.0 9 1
78 {} {0.910700803812 0.663187237456 0.000494900972042} Pt10 1.0 10 1
78 {} {0.661015601613 0.912944445864 0.000653331654976} Pt11 1.0 11 1
78 {} {0.160851813597 0.663183878759 0.000378349823323} Pt12 1.0 12 1
78 {} {0.661255110106 0.162617063459 0.000835598010989} Pt13 1.0 13 1
78 {} {0.411327530589 0.412783593383 0.000543008170887} Pt14 1.0 14 1
78 {} {0.411165919017 0.162902917094 0.000977601929416} Pt15 1.0 15 1
78 {} {0.161153749114 0.412810314872 0.000726728026999} Pt16 1.0 16 1
78 {} {0.744598858224 0.746020191163 0.0797478745081} Pt17 1.0 17 1
78 {} {0.745117027593 0.495782025733 0.079640224064} Pt18 1.0 18 1
78 {} {0.494789935323 0.74632950983 0.0795464071151} Pt19 1.0 19 1
78 {} {-0.00530889449719 0.495982774748 0.0795088910059} Pt20 1.0 20 1
78 {} {0.494901376217 -0.00410854662378 0.0798856524053} Pt21 1.0 21 1
78 {} {0.245346816811 0.246474806619 0.0802787000129} Pt22 1.0 22 1
78 {} {0.24478787936 -0.00322575182251 0.0795234687434} Pt23 1.0 23 1
78 {} {-0.00445036334883 0.246043378173 0.0799593591916} Pt24 1.0 24 1
78 {} {0.495065889891 0.495753662199 0.0793162552534} Pt25 1.0 25 1
78 {} {0.244452519512 0.746196663813 0.0791966234166} Pt26 1.0 26 1
78 {} {0.244929133638 0.495753236004 0.0793019002054} Pt27 1.0 27 1
78 {} {-0.00548073526533 0.745913539608 0.0794394161494} Pt28 1.0 28 1
78 {} {0.745086362717 0.245613006513 0.0797243431221} Pt29 1.0 29 1
78 {} {0.744470814304 -0.00401317214279 0.0799655331724} Pt30 1.0 30 1
78 {} {0.494709554505 0.246033627131 0.0799340099657} Pt31 1.0 31 1
78 {} {-0.00525016465213 -0.00394145413923 0.0800002014803} Pt32 1.0 32 1
78 {} {0.328736020669 0.329475192829 0.158031894111} Pt33 1.0 33 1
78 {} {0.0778536942795 0.578940605458 0.156686161171} Pt34 1.0 34 1
78 {} {0.0786609437704 0.329008902623 0.157862744808} Pt35 1.0 35 1
78 {} {0.828286212395 0.57850368143 0.157356177456} Pt36 1.0 36 1
78 {} {0.578016273924 0.0790077372275 0.157900393541} Pt37 1.0 37 1
78 {} {0.578117470888 0.829175255415 0.157688830358} Pt38 1.0 38 1
78 {} {0.328095484083 0.0796316948172 0.157847129321} Pt39 1.0 39 1
78 {} {0.827892441742 0.82981018322 0.157404621321} Pt40 1.0 40 1
78 {} {0.57916291203 0.57896933518 0.156869494253} Pt41 1.0 41 1
78 {} {0.57959362935 0.328359549663 0.156941656422} Pt42 1.0 42 1
78 {} {0.328454625292 0.579813131238 0.156203891764} Pt43 1.0 43 1
78 {} {0.830117549813 0.327568040645 0.157288324848} Pt44 1.0 44 1
78 {} {0.326849315988 0.831629177053 0.156633422429} Pt45 1.0 45 1
78 {} {0.0782606925621 0.0796568928301 0.15787351871} Pt46 1.0 46 1
78 {} {0.0777250392698 0.830142846519 0.157160283521} Pt47 1.0 47 1
78 {} {0.828519195778 0.0790409406287 0.157851311546} Pt48 1.0 48 1
78 {} {0.411514447565 0.411732008664 0.234820266556} Pt49 1.0 49 1
78 {} {0.41160128054 0.16108013778 0.237242048388} Pt50 1.0 50 1
78 {} {0.158843925938 0.413043861866 0.236439042674} Pt51 1.0 51 1
78 {} {0.662168561725 0.161457461371 0.236698642319} Pt52 1.0 52 1
78 {} {0.160621477261 0.66460884111 0.234402998513} Pt53 1.0 53 1
78 {} {0.911069848958 0.912691653709 0.237058403119} Pt54 1.0 54 1
78 {} {0.909703938178 0.663499640888 0.235620890302} Pt55 1.0 55 1
78 {} {0.661415296448 0.912434212068 0.237092543454} Pt56 1.0 56 1
78 {} {0.161365961852 0.162012194238 0.237289258844} Pt57 1.0 57 1
78 {} {0.911353160677 0.412164252659 0.236894404547} Pt58 1.0 58 1
78 {} {0.911907316883 0.161850895674 0.23724548199} Pt59 1.0 59 1
78 {} {0.66464341986 0.412022586263 0.23518279559} Pt60 1.0 60 1
78 {} {0.411408373137 0.913428560155 0.236917951517} Pt61 1.0 61 1
78 {} {0.412097401509 0.666595854821 0.234090526489} Pt62 1.0 62 1
78 {} {0.161388141519 0.913408071112 0.236830257354} Pt63 1.0 63 1
78 {} {0.661828097373 0.662802164052 0.236866825577} Pt64 1.0 64 1
1 {} {0.548780074645 0.393257343375 0.320110434329} H1 1.0 65 1
1 {} {0.447825263846 0.557327453502 0.304195789176} H2 1.0 66 1
1 {} {0.251006424399 0.49930486343 0.325770101794} H3 1.0 67 1
1 {} {0.10466637992 0.63067751621 0.324097488623} H4 1.0 68 1
8 {} {0.442867395286 0.484619758821 0.317129500016} O1 1.0 69 1
8 {} {0.153844749575 0.531139735381 0.322734677741} O2 1.0 70 1
8 {} {0.591567799479 0.390914134544 0.382684831671} O3 1.0 71 1
8 {} {0.333627844963 0.518727442289 0.40100130174} O4 1.0 72 1
16 {} {0.469371288145 0.412012620816 0.403862718136} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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