#MD System 2.0

@Title neb2_max1_image05

@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 {} {0.666369327129 0.666622204915 -0.000593127882648} Pt1 1.0 1 1
78 {} {0.416498654161 0.916490369875 -0.000603173298057} Pt2 1.0 2 1
78 {} {0.416490410858 0.666627955828 -0.000599085032935} Pt3 1.0 3 1
78 {} {0.166427899632 0.916602142727 -0.000721231096152} Pt4 1.0 4 1
78 {} {0.916428916443 0.416513089598 -0.000525119198324} Pt5 1.0 5 1
78 {} {0.916332388119 0.166519199175 -0.000696443207283} Pt6 1.0 6 1
78 {} {0.666489175072 0.416504617822 -0.000703505087699} Pt7 1.0 7 1
78 {} {0.166397724621 0.166570660872 -0.000535761408538} Pt8 1.0 8 1
78 {} {0.9163351862 0.916760736014 -0.000689079114389} Pt9 1.0 9 1
78 {} {0.916359085055 0.66667314659 -0.000551726924929} Pt10 1.0 10 1
78 {} {0.666457274471 0.916590831872 -0.000689190373398} Pt11 1.0 11 1
78 {} {0.166421220697 0.666666525556 -0.000571141818757} Pt12 1.0 12 1
78 {} {0.666647897626 0.166482169823 -0.000699259550805} Pt13 1.0 13 1
78 {} {0.416554536433 0.416532125963 -0.000567938827563} Pt14 1.0 14 1
78 {} {0.416555526385 0.166485489446 -0.000542800588387} Pt15 1.0 15 1
78 {} {0.166430928301 0.416554921968 -0.000599628718582} Pt16 1.0 16 1
78 {} {0.74991420954 0.749615447751 0.0783994139687} Pt17 1.0 17 1
78 {} {0.749940230639 0.49991638489 0.0783743515197} Pt18 1.0 18 1
78 {} {0.49989756932 0.749779516684 0.078546106266} Pt19 1.0 19 1
78 {} {0.000398706971773 0.499468962901 0.0788057577693} Pt20 1.0 20 1
78 {} {0.499708224692 -0.000205055720359 0.0783883857964} Pt21 1.0 21 1
78 {} {0.249455044945 0.250278563162 0.0787531900473} Pt22 1.0 22 1
78 {} {0.249988097554 -0.000108698760232 0.0783412517191} Pt23 1.0 23 1
78 {} {0.000372967391821 0.250283089358 0.0786156061221} Pt24 1.0 24 1
78 {} {0.499840183124 0.499969286813 0.0783162722253} Pt25 1.0 25 1
78 {} {0.249936935238 0.749864850605 0.0783410996469} Pt26 1.0 26 1
78 {} {0.249567771028 0.499576070499 0.0786233572271} Pt27 1.0 27 1
78 {} {0.000155223930093 0.749169928164 0.0784432140387} Pt28 1.0 28 1
78 {} {0.750145053643 0.249642087885 0.0783656832767} Pt29 1.0 29 1
78 {} {0.749882327002 -2.62242616532e-05 0.0783573710659} Pt30 1.0 30 1
78 {} {0.499192765001 0.250070932864 0.078438369692} Pt31 1.0 31 1
78 {} {-0.000216125431922 3.8289755051e-05 0.0783022605593} Pt32 1.0 32 1
78 {} {0.332363702278 0.332980047206 0.156303789948} Pt33 1.0 33 1
78 {} {0.0839443984251 0.582055724385 0.156507923516} Pt34 1.0 34 1
78 {} {0.0842648522002 0.333411291503 0.156912035944} Pt35 1.0 35 1
78 {} {0.833405359779 0.582767523171 0.155951298701} Pt36 1.0 36 1
78 {} {0.583831881707 0.0829033575181 0.155697429213} Pt37 1.0 37 1
78 {} {0.583823324538 0.832751291551 0.155817284402} Pt38 1.0 38 1
78 {} {0.333698944789 0.0823263386915 0.155879756764} Pt39 1.0 39 1
78 {} {0.83380785643 0.83285091004 0.155642507103} Pt40 1.0 40 1
78 {} {0.583744954915 0.582328026315 0.155915562586} Pt41 1.0 41 1
78 {} {0.584294835888 0.332040955457 0.155450806928} Pt42 1.0 42 1
78 {} {0.333589417343 0.583151414912 0.15566714578} Pt43 1.0 43 1
78 {} {0.83398009724 0.332441256695 0.155710712374} Pt44 1.0 44 1
78 {} {0.333368827818 0.8327471295 0.155850088108} Pt45 1.0 45 1
78 {} {0.0832644060168 0.0829918118857 0.155673463662} Pt46 1.0 46 1
78 {} {0.0830153990119 0.833161779509 0.155541401288} Pt47 1.0 47 1
78 {} {0.833651738312 0.0827114205186 0.156012816164} Pt48 1.0 48 1
78 {} {0.419595491196 0.41512430206 0.233314006771} Pt49 1.0 49 1
78 {} {0.419223594525 0.163160026132 0.234622393409} Pt50 1.0 50 1
78 {} {0.16748445863 0.414663167511 0.23679987134} Pt51 1.0 51 1
78 {} {0.667859449311 0.165071557375 0.235267480664} Pt52 1.0 52 1
78 {} {0.167434864907 0.667287420921 0.23448279838} Pt53 1.0 53 1
78 {} {0.91727843785 0.915637552004 0.234981749038} Pt54 1.0 54 1
78 {} {0.915597034904 0.666976199392 0.234779012887} Pt55 1.0 55 1
78 {} {0.667618896533 0.915214683804 0.234902564572} Pt56 1.0 56 1
78 {} {0.167667917846 0.163244958629 0.23475494054} Pt57 1.0 57 1
78 {} {0.915394863352 0.41556119792 0.234844363075} Pt58 1.0 58 1
78 {} {0.917248781441 0.165240112478 0.23501590277} Pt59 1.0 59 1
78 {} {0.667626887047 0.415329867887 0.235081773237} Pt60 1.0 60 1
78 {} {0.417733658288 0.914654845552 0.234948384688} Pt61 1.0 61 1
78 {} {0.417662045952 0.66545728047 0.235419118015} Pt62 1.0 62 1
78 {} {0.167459210799 0.91522944418 0.234856887888} Pt63 1.0 63 1
78 {} {0.666934449279 0.665538824008 0.235030054249} Pt64 1.0 64 1
1 {} {0.478814904696 0.353133551733 0.329395600872} H1 1.0 65 1
1 {} {0.39858594009 0.513033717886 0.316996701858} H2 1.0 66 1
1 {} {0.250969087562 0.432805755029 0.322651485757} H3 1.0 67 1
1 {} {0.0858339673584 0.515103892024 0.320799903583} H4 1.0 68 1
8 {} {0.389789682561 0.439811738187 0.333646319832} O1 1.0 69 1
8 {} {0.167152423619 0.424407983914 0.314136872619} O2 1.0 70 1
8 {} {0.532985483331 0.4674491508 0.404983811664} O3 1.0 71 1
8 {} {0.285619764205 0.595873923848 0.427901304937} O4 1.0 72 1
16 {} {0.407167559007 0.465158364451 0.416110568522} 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} {11.0868999495 11.0868999495 29.052410101 90 90 60.000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999495 0 0} {5.54344995782 9.60153701526 0} {0 0 29.052410101}} {{0.0901965386677 0 0} {-0.0520749956677 0.104149991653 0} {0 0 0.0344205522545}}
@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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