#MD System 2.0

@Title neb1_max1_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 {} {0.664514612414 0.66544491574 -0.000325882687998} Pt1 1.0 1 1
78 {} {0.414741214689 0.91521749925 -0.000390894065994} Pt2 1.0 2 1
78 {} {0.414698617515 0.66548078241 -0.000402548294799} Pt3 1.0 3 1
78 {} {0.164571073309 0.915493777046 -0.000582428159562} Pt4 1.0 4 1
78 {} {0.914691259002 0.415294269831 -4.06161706692e-05} Pt5 1.0 5 1
78 {} {0.914555165124 0.16545060198 -0.000384002741015} Pt6 1.0 6 1
78 {} {0.664782584186 0.415236705922 -0.00048069473012} Pt7 1.0 7 1
78 {} {0.164631772401 0.165497541696 1.68594433997e-05} Pt8 1.0 8 1
78 {} {0.914404707842 0.915602541475 -0.000559296110349} Pt9 1.0 9 1
78 {} {0.914465056236 0.66542155487 -0.000257720400001} Pt10 1.0 10 1
78 {} {0.664634207238 0.915320823811 -0.000474401055094} Pt11 1.0 11 1
78 {} {0.164543563266 0.665474273628 -0.000415643328457} Pt12 1.0 12 1
78 {} {0.664878190089 0.16518590142 -0.000427116036748} Pt13 1.0 13 1
78 {} {0.414745477915 0.415214447715 -0.000397090099768} Pt14 1.0 14 1
78 {} {0.414696831698 0.165194577571 -0.000113484274557} Pt15 1.0 15 1
78 {} {0.164581658472 0.415230673732 -9.96533921287e-05} Pt16 1.0 16 1
78 {} {0.748174668692 0.748343328761 0.0788712941226} Pt17 1.0 17 1
78 {} {0.748297583793 0.498652771525 0.0788690851173} Pt18 1.0 18 1
78 {} {0.498235526422 0.748525974035 0.0789689347958} Pt19 1.0 19 1
78 {} {-0.00125364770809 0.49825369637 0.0794836355933} Pt20 1.0 20 1
78 {} {0.498008349342 -0.00152609178508 0.0789025730898} Pt21 1.0 21 1
78 {} {0.247879187435 0.249181551708 0.0796168089007} Pt22 1.0 22 1
78 {} {0.2483452149 -0.00122326430504 0.0787987326451} Pt23 1.0 23 1
78 {} {-0.00103260387242 0.249273380277 0.0793991773602} Pt24 1.0 24 1
78 {} {0.498254591594 0.498582967232 0.0785652381553} Pt25 1.0 25 1
78 {} {0.248153606951 0.748788036152 0.0785757510183} Pt26 1.0 26 1
78 {} {0.247912979842 0.498413774584 0.0789573097086} Pt27 1.0 27 1
78 {} {-0.00172414443402 0.748137900172 0.0786920471826} Pt28 1.0 28 1
78 {} {0.748480628637 0.24854053695 0.0788283198338} Pt29 1.0 29 1
78 {} {0.748023746774 -0.00115630352151 0.0787776615046} Pt30 1.0 30 1
78 {} {0.497437513165 0.24879772352 0.0788698450775} Pt31 1.0 31 1
78 {} {-0.00198898498194 -0.000808537193428 0.0786088340622} Pt32 1.0 32 1
78 {} {0.330356906882 0.332060764475 0.156857778613} Pt33 1.0 33 1
78 {} {0.0817496534702 0.581651031462 0.156793783182} Pt34 1.0 34 1
78 {} {0.0826286697882 0.332676106715 0.158097569218} Pt35 1.0 35 1
78 {} {0.831512711965 0.581583922148 0.156631946342} Pt36 1.0 36 1
78 {} {0.581630207545 0.0819943364542 0.156394689043} Pt37 1.0 37 1
78 {} {0.581904254959 0.831715786428 0.156424841523} Pt38 1.0 38 1
78 {} {0.331664057682 0.081376623027 0.156703330863} Pt39 1.0 39 1
78 {} {0.831714648813 0.832185059313 0.156117575106} Pt40 1.0 40 1
78 {} {0.582092688058 0.581185052074 0.156362170116} Pt41 1.0 41 1
78 {} {0.582306180975 0.331064790322 0.155908479258} Pt42 1.0 42 1
78 {} {0.331733432725 0.582439091031 0.155833307941} Pt43 1.0 43 1
78 {} {0.832462523943 0.331329892847 0.156408548289} Pt44 1.0 44 1
78 {} {0.331320404585 0.832154922338 0.156225746985} Pt45 1.0 45 1
78 {} {0.0815408179827 0.0823349567272 0.156432349331} Pt46 1.0 46 1
78 {} {0.0808669123159 0.832862469552 0.155760022998} Pt47 1.0 47 1
78 {} {0.831778757184 0.0819940585211 0.156479399554} Pt48 1.0 48 1
78 {} {0.415896962214 0.414634153031 0.23310752378} Pt49 1.0 49 1
78 {} {0.416097488457 0.162987718537 0.235536198246} Pt50 1.0 50 1
78 {} {0.162986487232 0.415392824878 0.237836698104} Pt51 1.0 51 1
78 {} {0.665486035005 0.164408344628 0.235823785455} Pt52 1.0 52 1
78 {} {0.164635003738 0.66764223157 0.234410899136} Pt53 1.0 53 1
78 {} {0.914858300379 0.915393701271 0.235486831488} Pt54 1.0 54 1
78 {} {0.91273378253 0.666963728332 0.235239879757} Pt55 1.0 55 1
78 {} {0.665120908569 0.914809026249 0.23558684956} Pt56 1.0 56 1
78 {} {0.165310679256 0.16307735548 0.236041803995} Pt57 1.0 57 1
78 {} {0.913052198373 0.415001319441 0.23595950989} Pt58 1.0 58 1
78 {} {0.915027452753 0.164624193556 0.235763882956} Pt59 1.0 59 1
78 {} {0.665456991023 0.414728010744 0.235516048848} Pt60 1.0 60 1
78 {} {0.415382109369 0.91431175046 0.235673406623} Pt61 1.0 61 1
78 {} {0.415620083125 0.665224817628 0.235607571313} Pt62 1.0 62 1
78 {} {0.165251710021 0.914926592021 0.235383963369} Pt63 1.0 63 1
78 {} {0.664682212708 0.664987882326 0.235726949525} Pt64 1.0 64 1
1 {} {0.506853255047 0.361380300951 0.320286902579} H1 1.0 65 1
1 {} {0.416617128456 0.523620768652 0.314854544444} H2 1.0 66 1
1 {} {0.251876460209 0.448568514272 0.321366668629} H3 1.0 67 1
1 {} {0.0898132217103 0.549907531748 0.31905393969} H4 1.0 68 1
8 {} {0.412820904959 0.441107927772 0.326629048991} O1 1.0 69 1
8 {} {0.160958173288 0.450737262515 0.316642880297} O2 1.0 70 1
8 {} {0.557103765243 0.453803533813 0.405437655258} O3 1.0 71 1
8 {} {0.301583180371 0.582298974181 0.41824223061} O4 1.0 72 1
16 {} {0.428336661345 0.450633758282 0.413683521586} 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} {11.0868997576 11.0868997576 29.0524104849 90 90 60.0000004849} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868997576 0 0} {5.54344979755 9.6015368862 0} {0 0 29.0524104849}} {{0.0901965402289 0 0} {-0.0520749957635 0.104149993053 0} {0 0 0.0344205517996}}
@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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