#MD System 2.0

@Title neb1_max2_image04

@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 {} {0.660747962463 0.663050915493 0.000704609679197} Pt1 1.0 1 1
78 {} {0.410979352131 0.913070293172 0.000541942178533} Pt2 1.0 2 1
78 {} {0.410946191914 0.663138226445 0.00074881604641} Pt3 1.0 3 1
78 {} {0.160771103022 0.913101152796 0.000962309835773} Pt4 1.0 4 1
78 {} {0.910708963574 0.412926691208 0.000739615140279} Pt5 1.0 5 1
78 {} {0.911097246223 0.162722958876 0.00106247644736} Pt6 1.0 6 1
78 {} {0.661009854188 0.412930844542 0.000832999548513} Pt7 1.0 7 1
78 {} {0.160992506463 0.162976398359 0.000708083806168} Pt8 1.0 8 1
78 {} {0.910803934438 0.913042797087 0.00110694386357} Pt9 1.0 9 1
78 {} {0.910516905686 0.663206100584 0.000595083328897} Pt10 1.0 10 1
78 {} {0.66072593545 0.912992276267 0.000781594859746} Pt11 1.0 11 1
78 {} {0.160772739412 0.663118467378 0.00061669251126} Pt12 1.0 12 1
78 {} {0.660999933703 0.162720517196 0.000933330381094} Pt13 1.0 13 1
78 {} {0.411138335561 0.412808760907 0.000739320411454} Pt14 1.0 14 1
78 {} {0.411022105902 0.162806283471 0.000889858102957} Pt15 1.0 15 1
78 {} {0.160920786745 0.41284439096 0.000594587953054} Pt16 1.0 16 1
78 {} {0.744340007546 0.745850780317 0.0797851360334} Pt17 1.0 17 1
78 {} {0.744687886744 0.495497292508 0.0798227961018} Pt18 1.0 18 1
78 {} {0.494443147 0.746160867879 0.0796876116712} Pt19 1.0 19 1
78 {} {-0.00564155396864 0.495753291698 0.0794098622213} Pt20 1.0 20 1
78 {} {0.494568020282 -0.00426326375093 0.0799725792527} Pt21 1.0 21 1
78 {} {0.244757021577 0.245888056894 0.0798395610533} Pt22 1.0 22 1
78 {} {0.244622859105 -0.00376601105545 0.079690204819} Pt23 1.0 23 1
78 {} {-0.00499036134774 0.245426862056 0.0799111688034} Pt24 1.0 24 1
78 {} {0.494638957589 0.495736820829 0.0796307236442} Pt25 1.0 25 1
78 {} {0.244288521666 0.74582465979 0.0796831881988} Pt26 1.0 26 1
78 {} {0.244552453435 0.495557724444 0.0794204978351} Pt27 1.0 27 1
78 {} {-0.00546737193292 0.745617205439 0.0797811348952} Pt28 1.0 28 1
78 {} {0.744967248088 0.245250482018 0.0799315297172} Pt29 1.0 29 1
78 {} {0.744367220547 -0.00428962579682 0.0801023995608} Pt30 1.0 30 1
78 {} {0.49460438675 0.245651141021 0.0799390288959} Pt31 1.0 31 1
78 {} {-0.00510547059707 -0.00490315346609 0.0803974290307} Pt32 1.0 32 1
78 {} {0.328467109022 0.328258436319 0.157458099158} Pt33 1.0 33 1
78 {} {0.0778028820969 0.578203896059 0.156741220655} Pt34 1.0 34 1
78 {} {0.077780262463 0.328194681678 0.157368127018} Pt35 1.0 35 1
78 {} {0.827895036426 0.578045324893 0.157282376551} Pt36 1.0 36 1
78 {} {0.578113585025 0.0786723634397 0.15790412467} Pt37 1.0 37 1
78 {} {0.577966813129 0.828638893508 0.157715434795} Pt38 1.0 38 1
78 {} {0.327827875279 0.0789762427434 0.157732085469} Pt39 1.0 39 1
78 {} {0.827706418551 0.829216196546 0.157561125362} Pt40 1.0 40 1
78 {} {0.578682022125 0.578307183325 0.157213089155} Pt41 1.0 41 1
78 {} {0.579319761644 0.328051436507 0.15733883401} Pt42 1.0 42 1
78 {} {0.328087051278 0.578609689225 0.156846563303} Pt43 1.0 43 1
78 {} {0.828891478175 0.327469225299 0.157655463195} Pt44 1.0 44 1
78 {} {0.327217307766 0.830204142444 0.157085325624} Pt45 1.0 45 1
78 {} {0.0779311813892 0.0785312640408 0.157914993253} Pt46 1.0 46 1
78 {} {0.0783740696978 0.827968946628 0.158113193834} Pt47 1.0 47 1
78 {} {0.828463325407 0.0782194424636 0.158055069386} Pt48 1.0 48 1
78 {} {0.412724911358 0.409874012603 0.235521622818} Pt49 1.0 49 1
78 {} {0.411653734397 0.160520316263 0.237016357692} Pt50 1.0 50 1
78 {} {0.160102405327 0.410060413619 0.235422189146} Pt51 1.0 51 1
78 {} {0.661894950924 0.160944195486 0.237147032194} Pt52 1.0 52 1
78 {} {0.161454461373 0.660987953003 0.235896399348} Pt53 1.0 53 1
78 {} {0.910934328229 0.911606838201 0.237279912428} Pt54 1.0 54 1
78 {} {0.909428450658 0.662138300077 0.235483912623} Pt55 1.0 55 1
78 {} {0.661142188158 0.911678023395 0.237068684975} Pt56 1.0 56 1
78 {} {0.161177031904 0.16080877983 0.237012449555} Pt57 1.0 57 1
78 {} {0.910835665317 0.411223319977 0.236761722605} Pt58 1.0 58 1
78 {} {0.911473809038 0.161119424801 0.237322632995} Pt59 1.0 59 1
78 {} {0.662574876378 0.411066763002 0.236700931041} Pt60 1.0 60 1
78 {} {0.411330363687 0.912037033934 0.236889937077} Pt61 1.0 61 1
78 {} {0.411974103651 0.663394193411 0.235048891031} Pt62 1.0 62 1
78 {} {0.161472036053 0.912020454539 0.237082194295} Pt63 1.0 63 1
78 {} {0.661416752051 0.661791010436 0.236831273768} Pt64 1.0 64 1
1 {} {0.566033230846 0.374652659578 0.328043007977} H1 1.0 65 1
1 {} {0.456613216663 0.559064795328 0.301095377601} H2 1.0 66 1
1 {} {0.24729192348 0.505371903315 0.329972199451} H3 1.0 67 1
1 {} {0.103380353143 0.645101150531 0.329269040083} H4 1.0 68 1
8 {} {0.428585950828 0.53730555993 0.331491035196} O1 1.0 69 1
8 {} {0.150943391895 0.549877909415 0.317114587864} O2 1.0 70 1
8 {} {0.607821742495 0.34725158601 0.367474147498} O3 1.0 71 1
8 {} {0.330927163955 0.477388495798 0.392717034403} O4 1.0 72 1
16 {} {0.464664086616 0.46501677324 0.394570577683} 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} {11.0868989091 11.0868989091 29.0524121818 90 90 60.0000021818} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989091 0 0} {5.54344908892 9.60153631557 0} {0 0 29.0524121818}} {{0.0901965471318 0 0} {-0.0520749961869 0.104149999243 0} {0 0 0.0344205497892}}
@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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