#MD System 2.0

@Title neb1_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 {} {0.665613211932 0.666110088406 -0.000329751960285} Pt1 1.0 1 1
78 {} {0.415750615542 0.91597536941 -0.000366677718697} Pt2 1.0 2 1
78 {} {0.415736939208 0.666129400891 -0.000353667877045} Pt3 1.0 3 1
78 {} {0.165659098516 0.916129496565 -0.000476809024412} Pt4 1.0 4 1
78 {} {0.915704326273 0.416011467426 -0.000190630936093} Pt5 1.0 5 1
78 {} {0.915619735623 0.166078292388 -0.000385472701539} Pt6 1.0 6 1
78 {} {0.665766776087 0.415990804243 -0.000427136383753} Pt7 1.0 7 1
78 {} {0.165677514197 0.166114876341 -0.000166136500677} Pt8 1.0 8 1
78 {} {0.915549370412 0.916227200019 -0.000462364742982} Pt9 1.0 9 1
78 {} {0.915589177298 0.66611524891 -0.000292378418966} Pt10 1.0 10 1
78 {} {0.665692086888 0.916047903287 -0.0004249012071} Pt11 1.0 11 1
78 {} {0.165634641426 0.666143517349 -0.000360902058157} Pt12 1.0 12 1
78 {} {0.665865588783 0.165946213324 -0.000403410252504} Pt13 1.0 13 1
78 {} {0.41577691599 0.41597695539 -0.000357204055394} Pt14 1.0 14 1
78 {} {0.415750122276 0.165959216319 -0.000224363696626} Pt15 1.0 15 1
78 {} {0.165661194023 0.41599453192 -0.000232278774998} Pt16 1.0 16 1
78 {} {0.749153343964 0.749136714858 0.0785003528472} Pt17 1.0 17 1
78 {} {0.749215858966 0.49937134999 0.0785011783685} Pt18 1.0 18 1
78 {} {0.499184378215 0.749260148437 0.0786007410764} Pt19 1.0 19 1
78 {} {-0.000430425656478 0.499043355803 0.0788993088664} Pt20 1.0 20 1
78 {} {0.499028263431 -0.000753610183349 0.0785118569897} Pt21 1.0 21 1
78 {} {0.248887132834 0.249723067684 0.0789506181619} Pt22 1.0 22 1
78 {} {0.249263032829 -0.000592238016799 0.078453828593} Pt23 1.0 23 1
78 {} {-0.000342551781191 0.249753906803 0.0788039425302} Pt24 1.0 24 1
78 {} {0.499169302817 0.499349678123 0.0783526864392} Pt25 1.0 25 1
78 {} {0.249156798124 0.74940894888 0.0783577392724} Pt26 1.0 26 1
78 {} {0.248942977091 0.49914533729 0.0786155555187} Pt27 1.0 27 1
78 {} {-0.000725311849969 0.748904622877 0.0784383133058} Pt28 1.0 28 1
78 {} {0.749368846381 0.249221451706 0.0784774779507} Pt29 1.0 29 1
78 {} {0.74908167259 -0.000528531322953 0.0784571164493} Pt30 1.0 30 1
78 {} {0.498608179641 0.249476277216 0.0785220155209} Pt31 1.0 31 1
78 {} {-0.000966854579453 -0.000351610708091 0.0783625293651} Pt32 1.0 32 1
78 {} {0.331538930661 0.332597992324 0.15651059193} Pt33 1.0 33 1
78 {} {0.0830349988877 0.581837738701 0.156572826369} Pt34 1.0 34 1
78 {} {0.0835891042898 0.333079501054 0.157341937913} Pt35 1.0 35 1
78 {} {0.832621347676 0.582255636721 0.156170940715} Pt36 1.0 36 1
78 {} {0.582911078624 0.082481636877 0.155944020499} Pt37 1.0 37 1
78 {} {0.583018852909 0.832265360833 0.156029070367} Pt38 1.0 38 1
78 {} {0.332861588479 0.0818970650486 0.156162266437} Pt39 1.0 39 1
78 {} {0.83293118341 0.832548886849 0.155790809273} Pt40 1.0 40 1
78 {} {0.583051063072 0.581839934593 0.156067710456} Pt41 1.0 41 1
78 {} {0.583506102352 0.331584910493 0.155595003338} Pt42 1.0 42 1
78 {} {0.332815803424 0.582856610563 0.155677934721} Pt43 1.0 43 1
78 {} {0.833386152309 0.331942179458 0.155945920689} Pt44 1.0 44 1
78 {} {0.332535980515 0.832471253786 0.155963623028} Pt45 1.0 45 1
78 {} {0.0825656240695 0.082703974375 0.155946236433} Pt46 1.0 46 1
78 {} {0.0821200819045 0.833041052083 0.155581470913} Pt47 1.0 47 1
78 {} {0.832878568718 0.0823825503157 0.156171240122} Pt48 1.0 48 1
78 {} {0.418059422596 0.414902742456 0.233281245787} Pt49 1.0 49 1
78 {} {0.417962571777 0.163001649192 0.235013017432} Pt50 1.0 50 1
78 {} {0.16555384082 0.414979556575 0.237316032617} Pt51 1.0 51 1
78 {} {0.666920787947 0.164708100466 0.235511768863} Pt52 1.0 52 1
78 {} {0.166260346618 0.66748940861 0.234429762382} Pt53 1.0 53 1
78 {} {0.916290913038 0.91548955532 0.235222143072} Pt54 1.0 54 1
78 {} {0.914375755054 0.666983176988 0.234976314435} Pt55 1.0 55 1
78 {} {0.666596336546 0.914998656159 0.235215031441} Pt56 1.0 56 1
78 {} {0.166708215747 0.163129798724 0.235303955933} Pt57 1.0 57 1
78 {} {0.914413009325 0.415307061808 0.235332058178} Pt58 1.0 58 1
78 {} {0.916385079693 0.164948580958 0.235351867803} Pt59 1.0 59 1
78 {} {0.666852200736 0.415005213832 0.235260399098} Pt60 1.0 60 1
78 {} {0.416782012018 0.914494124256 0.235284626624} Pt61 1.0 61 1
78 {} {0.416848771009 0.665432372545 0.235469348114} Pt62 1.0 62 1
78 {} {0.166544058969 0.915109399352 0.23510984127} Pt63 1.0 63 1
78 {} {0.666038240031 0.665274252107 0.235355166903} Pt64 1.0 64 1
1 {} {0.490547556201 0.356566026195 0.325739033888} H1 1.0 65 1
1 {} {0.406062957654 0.51739457249 0.316289298942} H2 1.0 66 1
1 {} {0.251753729103 0.439640723026 0.322242233632} H3 1.0 67 1
1 {} {0.0872564702894 0.530381790479 0.320081023063} H4 1.0 68 1
8 {} {0.399848194643 0.440692594271 0.33187697095} O1 1.0 69 1
8 {} {0.165104322074 0.435418895888 0.315210556086} O2 1.0 70 1
8 {} {0.54497950987 0.460684270861 0.40460217493} O3 1.0 71 1
8 {} {0.291190808457 0.590428294687 0.424313447538} O4 1.0 72 1
16 {} {0.413820640094 0.459552868749 0.413171275992} 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} {11.0868998788 11.0868998788 29.0524102424 90 90 60.0000002424} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998788 0 0} {5.54344989877 9.60153696771 0} {0 0 29.0524102424}} {{0.0901965392429 0 0} {-0.052074995703 0.104149992169 0} {0 0 0.034420552087}}
@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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