#MD System 2.0

@Title neb3_max1_image02

@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 {} {0.666652036966 0.666694784443 -0.000193591875773} Pt1 1.0 1 1
78 {} {0.416678822575 0.916666966054 -0.000195327578458} Pt2 1.0 2 1
78 {} {0.416680156438 0.666693800351 -0.000190925966429} Pt3 1.0 3 1
78 {} {0.166668626774 0.916685639527 -0.000221000041967} Pt4 1.0 4 1
78 {} {0.916654032291 0.416664303754 -0.00019086388487} Pt5 1.0 5 1
78 {} {0.916629879538 0.166652192905 -0.000224470736532} Pt6 1.0 6 1
78 {} {0.666673617574 0.416672091675 -0.000219853285736} Pt7 1.0 7 1
78 {} {0.166654701178 0.16667014063 -0.000192687532715} Pt8 1.0 8 1
78 {} {0.916637566856 0.916744965083 -0.000216510819317} Pt9 1.0 9 1
78 {} {0.916641534164 0.666725638338 -0.000190688265453} Pt10 1.0 10 1
78 {} {0.666671959875 0.916689029392 -0.000218443432831} Pt11 1.0 11 1
78 {} {0.166661114589 0.666717276841 -0.000187694584374} Pt12 1.0 12 1
78 {} {0.666735448909 0.166652989125 -0.000222213513756} Pt13 1.0 13 1
78 {} {0.416708475689 0.416672531639 -0.000188920795356} Pt14 1.0 14 1
78 {} {0.416712876312 0.166656124129 -0.000190621404101} Pt15 1.0 15 1
78 {} {0.166669420006 0.416682599006 -0.000209989471713} Pt16 1.0 16 1
78 {} {0.750028821872 0.749930223697 0.0780662602508} Pt17 1.0 17 1
78 {} {0.750031341224 0.50003197066 0.0780598070745} Pt18 1.0 18 1
78 {} {0.500027768349 0.749978406259 0.0781107038997} Pt19 1.0 19 1
78 {} {0.000195786693161 0.499873807188 0.0781795749792} Pt20 1.0 20 1
78 {} {0.499972273376 -1.43155329644e-05 0.0780611345095} Pt21 1.0 21 1
78 {} {0.249883874955 0.25014687134 0.0781607121906} Pt22 1.0 22 1
78 {} {0.250057423332 5.53473008737e-06 0.0780503366272} Pt23 1.0 23 1
78 {} {0.00016490634095 0.250125825774 0.0781201809431} Pt24 1.0 24 1
78 {} {0.500003895337 0.500050183395 0.0780510616687} Pt25 1.0 25 1
78 {} {0.250053501457 0.749993926141 0.0780563180118} Pt26 1.0 26 1
78 {} {0.249917919349 0.499905543265 0.0781408447978} Pt27 1.0 27 1
78 {} {0.00011635153822 0.749778452597 0.0780887941405} Pt28 1.0 28 1
78 {} {0.750106179724 0.249915868683 0.0780566737116} Pt29 1.0 29 1
78 {} {0.750035638942 3.93981448063e-05 0.0780583004086} Pt30 1.0 30 1
78 {} {0.499815706315 0.250070982235 0.0780824893041} Pt31 1.0 31 1
78 {} {-2.16575111872e-05 4.87463059199e-05 0.0780466824686} Pt32 1.0 32 1
78 {} {0.332594617954 0.333089574881 0.156122045656} Pt33 1.0 33 1
78 {} {0.0841900920343 0.582039890922 0.156328813459} Pt34 1.0 34 1
78 {} {0.0844503608693 0.33347911773 0.156612223431} Pt35 1.0 35 1
78 {} {0.833616696975 0.582901580679 0.155711354487} Pt36 1.0 36 1
78 {} {0.584088680848 0.0829506848913 0.155485022063} Pt37 1.0 37 1
78 {} {0.584014086526 0.832803125086 0.155627123981} Pt38 1.0 38 1
78 {} {0.333937324998 0.0823949741386 0.155625816552} Pt39 1.0 39 1
78 {} {0.834034682801 0.832902164779 0.155454614109} Pt40 1.0 40 1
78 {} {0.583894381487 0.58252070975 0.155745410553} Pt41 1.0 41 1
78 {} {0.584525494333 0.332153028271 0.155273457117} Pt42 1.0 42 1
78 {} {0.333797477465 0.583244398049 0.155501350831} Pt43 1.0 43 1
78 {} {0.834179646458 0.33255765499 0.155478429495} Pt44 1.0 44 1
78 {} {0.333661715791 0.832781528078 0.155675973547} Pt45 1.0 45 1
78 {} {0.08347885405 0.0830468282957 0.155457863084} Pt46 1.0 46 1
78 {} {0.0832739260147 0.833198221296 0.155378090079} Pt47 1.0 47 1
78 {} {0.833866054437 0.082758512042 0.155843011146} Pt48 1.0 48 1
78 {} {0.419949202945 0.415164074805 0.23343548746} Pt49 1.0 49 1
78 {} {0.419669815646 0.163029033117 0.23451575291} Pt50 1.0 50 1
78 {} {0.167869078755 0.414664171833 0.236893806518} Pt51 1.0 51 1
78 {} {0.668178993869 0.165065120966 0.235211716327} Pt52 1.0 52 1
78 {} {0.167697478711 0.667436289018 0.234456813927} Pt53 1.0 53 1
78 {} {0.917559592066 0.915602677314 0.234972952705} Pt54 1.0 54 1
78 {} {0.915821434487 0.667050589595 0.23473757885} Pt55 1.0 55 1
78 {} {0.667924447185 0.915238963933 0.234875688076} Pt56 1.0 56 1
78 {} {0.167941631541 0.163148951444 0.234605421201} Pt57 1.0 57 1
78 {} {0.915569796485 0.415637304227 0.234741865198} Pt58 1.0 58 1
78 {} {0.917549816654 0.165319559319 0.234960957978} Pt59 1.0 59 1
78 {} {0.667996795436 0.415351404239 0.235039270827} Pt60 1.0 60 1
78 {} {0.418039529747 0.914684762407 0.234916872177} Pt61 1.0 61 1
78 {} {0.417935727443 0.665607751676 0.235343975767} Pt62 1.0 62 1
78 {} {0.167688422327 0.91528550808 0.234852105558} Pt63 1.0 63 1
78 {} {0.667209870968 0.665599672744 0.23500414609} Pt64 1.0 64 1
1 {} {0.475263023763 0.352384088226 0.330730518365} H1 1.0 65 1
1 {} {0.396317891747 0.510083291563 0.318105652024} H2 1.0 66 1
1 {} {0.251559450676 0.431246305975 0.323190352613} H3 1.0 67 1
1 {} {0.0859958027902 0.511011224302 0.320854417633} H4 1.0 68 1
8 {} {0.389916627559 0.440425786662 0.337312597946} O1 1.0 69 1
8 {} {0.169097734754 0.421962158819 0.313852587701} O2 1.0 70 1
8 {} {0.53172155407 0.46601305068 0.403967959389} O3 1.0 71 1
8 {} {0.283479797519 0.595480582253 0.430367913695} O4 1.0 72 1
16 {} {0.399486578815 0.472182600332 0.411378291294} 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} {11.0868999966 11.0868999966 29.0524100067 90 90 60.0000000067} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999966 0 0} {5.54344999719 9.60153704695 0} {0 0 29.0524100067}} {{0.0901965382845 0 0} {-0.0520749956444 0.10414999131 0} {0 0 0.0344205523662}}
@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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