#MD System 2.0

@Title neb3_max1_image03

@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 {} {0.666650130447 0.666751951747 -0.000464637017768} Pt1 1.0 1 1
78 {} {0.416717989492 0.916679317488 -0.000468998870282} Pt2 1.0 2 1
78 {} {0.416720953017 0.666748787097 -0.000456423823983} Pt3 1.0 3 1
78 {} {0.166689885923 0.916727164186 -0.000530807486433} Pt4 1.0 4 1
78 {} {0.916660024121 0.416672410299 -0.000457416493022} Pt5 1.0 5 1
78 {} {0.916601661104 0.16664894943 -0.00054077322355} Pt6 1.0 6 1
78 {} {0.666706136264 0.416690991791 -0.000528071337945} Pt7 1.0 7 1
78 {} {0.166653691701 0.166694063414 -0.000462465880314} Pt8 1.0 8 1
78 {} {0.916621150786 0.916863397583 -0.000519035570193} Pt9 1.0 9 1
78 {} {0.916629319903 0.666821462448 -0.000453333151402} Pt10 1.0 10 1
78 {} {0.666702555137 0.91673559292 -0.000524932860852} Pt11 1.0 11 1
78 {} {0.166673340717 0.666801647916 -0.00044395141529} Pt12 1.0 12 1
78 {} {0.666847135199 0.166651468013 -0.00053465863978} Pt13 1.0 13 1
78 {} {0.416787287599 0.416694985641 -0.000448638517805} Pt14 1.0 14 1
78 {} {0.41679734374 0.166659546717 -0.000454968357026} Pt15 1.0 15 1
78 {} {0.166692272353 0.416720183127 -0.000507176565383} Pt16 1.0 16 1
78 {} {0.750107324921 0.749848121906 0.0782625261538} Pt17 1.0 17 1
78 {} {0.750114507361 0.500079889611 0.0782445098756} Pt18 1.0 18 1
78 {} {0.50009451954 0.749966954992 0.0783734002825} Pt19 1.0 19 1
78 {} {0.000474837079964 0.499725687931 0.0785256435568} Pt20 1.0 20 1
78 {} {0.499960833525 -1.17906383291e-05 0.0782485826802} Pt21 1.0 21 1
78 {} {0.249765588146 0.250345286399 0.0784792951866} Pt22 1.0 22 1
78 {} {0.250156843523 3.81790008855e-05 0.0782221397933} Pt23 1.0 23 1
78 {} {0.000422547000285 0.250320195856 0.0783857777342} Pt24 1.0 24 1
78 {} {0.500035700584 0.500119902574 0.0782300678504} Pt25 1.0 25 1
78 {} {0.250146813932 0.749994723197 0.0782454735207} Pt26 1.0 26 1
78 {} {0.249844882979 0.499795135171 0.0784381081667} Pt27 1.0 27 1
78 {} {0.000313168623382 0.749470234768 0.0783201006079} Pt28 1.0 28 1
78 {} {0.750271632371 0.24983382471 0.0782443457427} Pt29 1.0 29 1
78 {} {0.750108277491 9.68356852874e-05 0.0782466420899} Pt30 1.0 30 1
78 {} {0.499572520543 0.250197871972 0.0783016082738} Pt31 1.0 31 1
78 {} {-4.16132768152e-06 0.000120814408633 0.0782187182689} Pt32 1.0 32 1
78 {} {0.332674699848 0.333125152928 0.156168046307} Pt33 1.0 33 1
78 {} {0.0842423065836 0.582058335521 0.156388454951} Pt34 1.0 34 1
78 {} {0.0844828696165 0.333483132067 0.156641358436} Pt35 1.0 35 1
78 {} {0.833674443974 0.582907805003 0.155777982254} Pt36 1.0 36 1
78 {} {0.584120950538 0.0829890979724 0.15555242953} Pt37 1.0 37 1
78 {} {0.58406188137 0.832854744195 0.155682793217} Pt38 1.0 38 1
78 {} {0.333966832274 0.0824532238573 0.155690995969} Pt39 1.0 39 1
78 {} {0.834087315554 0.832916069794 0.155524995126} Pt40 1.0 40 1
78 {} {0.583957688466 0.582504060736 0.155802662559} Pt41 1.0 41 1
78 {} {0.584513535446 0.332191067882 0.155355438476} Pt42 1.0 42 1
78 {} {0.333852043004 0.583203795766 0.155583476288} Pt43 1.0 43 1
78 {} {0.834211132992 0.332570566544 0.155546241122} Pt44 1.0 44 1
78 {} {0.333654883359 0.832825438331 0.155734340252} Pt45 1.0 45 1
78 {} {0.0835087197193 0.0830729575869 0.155518677009} Pt46 1.0 46 1
78 {} {0.0833177627566 0.833196345131 0.155454011413} Pt47 1.0 47 1
78 {} {0.833903564844 0.0827939863455 0.155899892579} Pt48 1.0 48 1
78 {} {0.419956535195 0.415215722347 0.233480951943} Pt49 1.0 49 1
78 {} {0.419671775128 0.163097039361 0.234488022919} Pt50 1.0 50 1
78 {} {0.167989512995 0.414637518143 0.236661254075} Pt51 1.0 51 1
78 {} {0.668229466476 0.16508635886 0.235176834832} Pt52 1.0 52 1
78 {} {0.167771863366 0.667339808286 0.234459939476} Pt53 1.0 53 1
78 {} {0.917613354031 0.915632603259 0.234926938479} Pt54 1.0 54 1
78 {} {0.915947770632 0.666985072052 0.23470522501} Pt55 1.0 55 1
78 {} {0.667968462013 0.915242975769 0.234824264263} Pt56 1.0 56 1
78 {} {0.16799573876 0.163230171186 0.234565558028} Pt57 1.0 57 1
78 {} {0.915702454707 0.415640391096 0.234694042667} Pt58 1.0 58 1
78 {} {0.917587847187 0.165313033481 0.234916792208} Pt59 1.0 59 1
78 {} {0.668025255123 0.415377158199 0.234994725979} Pt60 1.0 60 1
78 {} {0.418073376815 0.914698199077 0.234864540897} Pt61 1.0 61 1
78 {} {0.417980525786 0.665590860189 0.235332856758} Pt62 1.0 62 1
78 {} {0.167751911805 0.915283866249 0.23480186165} Pt63 1.0 63 1
78 {} {0.667265915119 0.66560207679 0.234952313548} Pt64 1.0 64 1
1 {} {0.475427701432 0.351843079775 0.330847122298} H1 1.0 65 1
1 {} {0.396294791036 0.511076098635 0.317295085232} H2 1.0 66 1
1 {} {0.250835118599 0.431038442314 0.323078344014} H3 1.0 67 1
1 {} {0.0857671012938 0.510362883144 0.320950976431} H4 1.0 68 1
8 {} {0.387891284043 0.43955174592 0.334583038438} O1 1.0 69 1
8 {} {0.168689467743 0.42124676444 0.31392213431} O2 1.0 70 1
8 {} {0.529648266285 0.467942780938 0.404284209528} O3 1.0 71 1
8 {} {0.282205560091 0.598453020406 0.430310416565} O4 1.0 72 1
16 {} {0.403105795349 0.468182169659 0.415151456524} 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} {11.0868999949 11.0868999949 29.0524100101 90 90 60.0000000101} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999949 0 0} {5.54344999578 9.60153704582 0} {0 0 29.0524100101}} {{0.0901965382984 0 0} {-0.0520749956453 0.104149991322 0} {0 0 0.0344205523622}}
@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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