#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 {} {0.66667376239 0.666698807369 -0.000183650958622} Pt1 1.0 1 1
78 {} {0.416690570456 0.91668109656 -0.000184406078377} Pt2 1.0 2 1
78 {} {0.416693364838 0.666696284148 -0.000179887439988} Pt3 1.0 3 1
78 {} {0.166687328724 0.916690321807 -0.000203382275547} Pt4 1.0 4 1
78 {} {0.916664830268 0.416672898965 -0.000189664335011} Pt5 1.0 5 1
78 {} {0.916645006887 0.166653796098 -0.000211412498485} Pt6 1.0 6 1
78 {} {0.666684702029 0.416685811735 -0.000204062702323} Pt7 1.0 7 1
78 {} {0.166672926621 0.166671232664 -0.000189422379616} Pt8 1.0 8 1
78 {} {0.916654816658 0.916752820453 -0.000202610486809} Pt9 1.0 9 1
78 {} {0.916656870963 0.666738207522 -0.000187533523319} Pt10 1.0 10 1
78 {} {0.666686603695 0.916695270658 -0.000204462657} Pt11 1.0 11 1
78 {} {0.16667663326 0.66672601392 -0.000181471420877} Pt12 1.0 12 1
78 {} {0.666750900563 0.166659710727 -0.000207792786531} Pt13 1.0 13 1
78 {} {0.416726036618 0.416680229884 -0.000182789431947} Pt14 1.0 14 1
78 {} {0.416732531978 0.166663370107 -0.000187169708648} Pt15 1.0 15 1
78 {} {0.166688597495 0.416691534623 -0.00020543242957} Pt16 1.0 16 1
78 {} {0.750033610189 0.749946967788 0.078076434005} Pt17 1.0 17 1
78 {} {0.750033455353 0.500049595178 0.0780711094629} Pt18 1.0 18 1
78 {} {0.500036969352 0.749990590866 0.0781154412103} Pt19 1.0 19 1
78 {} {0.000204505119279 0.49988716576 0.0781780640446} Pt20 1.0 20 1
78 {} {0.499986177007 -2.57212020142e-06 0.0780713600602} Pt21 1.0 21 1
78 {} {0.249896390785 0.250160992665 0.0781603747173} Pt22 1.0 22 1
78 {} {0.250067809975 1.2194526548e-05 0.0780629536506} Pt23 1.0 23 1
78 {} {0.000161834179815 0.250126175304 0.0781236740537} Pt24 1.0 24 1
78 {} {0.500012000403 0.500067536278 0.0780649621251} Pt25 1.0 25 1
78 {} {0.250068941696 0.75000252192 0.0780678750321} Pt26 1.0 26 1
78 {} {0.24992822094 0.499917940925 0.0781474639216} Pt27 1.0 27 1
78 {} {0.000121850782453 0.749802727349 0.0780992619854} Pt28 1.0 28 1
78 {} {0.750113227231 0.249919687611 0.0780675918912} Pt29 1.0 29 1
78 {} {0.750050395918 5.24040598051e-05 0.0780706883879} Pt30 1.0 30 1
78 {} {0.499843412685 0.25007663613 0.0780933109872} Pt31 1.0 31 1
78 {} {-2.10322663936e-05 5.71721343495e-05 0.0780620447013} Pt32 1.0 32 1
78 {} {0.332600562547 0.333101141622 0.156090160613} Pt33 1.0 33 1
78 {} {0.0842105412931 0.5820276524 0.156297148764} Pt34 1.0 34 1
78 {} {0.0844680620068 0.333490873037 0.156571767431} Pt35 1.0 35 1
78 {} {0.833638567882 0.582907551181 0.155678590945} Pt36 1.0 36 1
78 {} {0.584105240742 0.0829546921935 0.155458818794} Pt37 1.0 37 1
78 {} {0.58402719506 0.832806392309 0.155601147042} Pt38 1.0 38 1
78 {} {0.333951222153 0.082407220652 0.155593125728} Pt39 1.0 39 1
78 {} {0.834051468153 0.83290389836 0.155430722119} Pt40 1.0 40 1
78 {} {0.583906775108 0.582535647731 0.155720128921} Pt41 1.0 41 1
78 {} {0.584542957806 0.332160071052 0.155250408768} Pt42 1.0 42 1
78 {} {0.333808884336 0.58324599541 0.155475816298} Pt43 1.0 43 1
78 {} {0.834196400784 0.332565087289 0.155449941978} Pt44 1.0 44 1
78 {} {0.333683250715 0.832785490678 0.155651122246} Pt45 1.0 45 1
78 {} {0.0834921443614 0.0830545310677 0.155430738294} Pt46 1.0 46 1
78 {} {0.0832913700718 0.833200501285 0.155356651213} Pt47 1.0 47 1
78 {} {0.833880073891 0.0827639065021 0.155820536684} Pt48 1.0 48 1
78 {} {0.419971195952 0.415178782226 0.233466289034} Pt49 1.0 49 1
78 {} {0.419697625421 0.1630231643 0.234507673641} Pt50 1.0 50 1
78 {} {0.167905277725 0.414660144324 0.236883386564} Pt51 1.0 51 1
78 {} {0.668202505548 0.165066767766 0.235206478721} Pt52 1.0 52 1
78 {} {0.167723298843 0.667439725591 0.234455426225} Pt53 1.0 53 1
78 {} {0.917579115784 0.915602236778 0.234970468494} Pt54 1.0 54 1
78 {} {0.915838431361 0.667053374617 0.23473344412} Pt55 1.0 55 1
78 {} {0.66794708027 0.915238581668 0.234872005643} Pt56 1.0 56 1
78 {} {0.167961801172 0.163143953945 0.234592960762} Pt57 1.0 57 1
78 {} {0.915586077067 0.415642778707 0.234733031373} Pt58 1.0 58 1
78 {} {0.917571209188 0.165323422803 0.234954810037} Pt59 1.0 59 1
78 {} {0.668017980569 0.415352983287 0.235034716563} Pt60 1.0 60 1
78 {} {0.418062345321 0.914687122756 0.234913346241} Pt61 1.0 61 1
78 {} {0.417955305971 0.665612734562 0.235338021497} Pt62 1.0 62 1
78 {} {0.167704637326 0.915290116315 0.234850366457} Pt63 1.0 63 1
78 {} {0.667229903446 0.665604911733 0.235001188119} Pt64 1.0 64 1
1 {} {0.475142455576 0.352108257715 0.330860502617} H1 1.0 65 1
1 {} {0.396071538973 0.510040110501 0.3181340069} H2 1.0 66 1
1 {} {0.25137334574 0.431126592627 0.32322722833} H3 1.0 67 1
1 {} {0.0860649924033 0.510689355706 0.320856159472} H4 1.0 68 1
8 {} {0.389858594363 0.440524383532 0.337257007476} O1 1.0 69 1
8 {} {0.169486259054 0.421835495132 0.313866024127} O2 1.0 70 1
8 {} {0.532450276494 0.466107251694 0.403820066376} O3 1.0 71 1
8 {} {0.282248647947 0.596918331673 0.430790058521} O4 1.0 72 1
16 {} {0.399136318531 0.471013036675 0.4111524212} 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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