#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 {} {0.666680305824 0.666683589171 -7.13648195235e-05} Pt1 1.0 1 1
78 {} {0.416683242361 0.916680295483 -7.13503908918e-05} Pt2 1.0 2 1
78 {} {0.416684958152 0.666682048061 -6.9377366312e-05} Pt3 1.0 3 1
78 {} {0.166684646483 0.916680347302 -7.65746770592e-05} Pt4 1.0 4 1
78 {} {0.916672366928 0.416674913054 -7.72740414808e-05} Pt5 1.0 5 1
78 {} {0.91666596507 0.166664275162 -8.15729270422e-05} Pt6 1.0 6 1
78 {} {0.666680678822 0.416682045 -7.7550145789e-05} Pt7 1.0 7 1
78 {} {0.166678693585 0.166671170843 -7.64237777309e-05} Pt8 1.0 8 1
78 {} {0.916670839691 0.916707107331 -7.76241147853e-05} Pt9 1.0 9 1
78 {} {0.916670897288 0.666702911151 -7.55557881578e-05} Pt10 1.0 10 1
78 {} {0.666682845171 0.916682980499 -7.83691722844e-05} Pt11 1.0 11 1
78 {} {0.166679071792 0.666696533986 -7.19044346276e-05} Pt12 1.0 12 1
78 {} {0.666709437022 0.166668636347 -7.95509283111e-05} Pt13 1.0 13 1
78 {} {0.416699896204 0.41667756965 -7.25792375866e-05} Pt14 1.0 14 1
78 {} {0.416703313236 0.166670329394 -7.53547238956e-05} Pt15 1.0 15 1
78 {} {0.166685268128 0.416682536416 -8.22510968058e-05} Pt16 1.0 16 1
78 {} {0.750015775525 0.749985150337 0.0779736730901} Pt17 1.0 17 1
78 {} {0.750014626133 0.500027445152 0.0779719566698} Pt18 1.0 18 1
78 {} {0.500019162878 0.750000944273 0.0779874286718} Pt19 1.0 19 1
78 {} {8.71003072413e-05 0.499959498074 0.0780106907395} Pt20 1.0 20 1
78 {} {0.500000349139 3.54148765546e-06 0.0779715908744} Pt21 1.0 21 1
78 {} {0.249963122331 0.25007142602 0.078003969681} Pt22 1.0 22 1
78 {} {0.250032203364 7.54132542434e-06 0.077969081787} Pt23 1.0 23 1
78 {} {6.47547870151e-05 0.250051486566 0.0779902489981} Pt24 1.0 24 1
78 {} {0.500008359558 0.500034552725 0.0779704500055} Pt25 1.0 25 1
78 {} {0.250034773767 0.750004291452 0.0779707997794} Pt26 1.0 26 1
78 {} {0.249975200677 0.499971570819 0.0780013537733} Pt27 1.0 27 1
78 {} {5.19629360134e-05 0.749929583508 0.0779831022724} Pt28 1.0 28 1
78 {} {0.7500491087 0.249968885655 0.0779703769661} Pt29 1.0 29 1
78 {} {0.750026693121 2.6688269349e-05 0.0779720855689} Pt30 1.0 30 1
78 {} {0.499947699465 0.250033507621 0.0779807993321} Pt31 1.0 31 1
78 {} {-8.16452276751e-06 2.68135819879e-05 0.0779697306872} Pt32 1.0 32 1
78 {} {0.332596226538 0.333087599171 0.156092787032} Pt33 1.0 33 1
78 {} {0.0841950858714 0.582035899815 0.156294879456} Pt34 1.0 34 1
78 {} {0.0844586714839 0.333483080378 0.156576994985} Pt35 1.0 35 1
78 {} {0.833618604336 0.582911549052 0.155670639112} Pt36 1.0 36 1
78 {} {0.584103394816 0.082941616592 0.155447190201} Pt37 1.0 37 1
78 {} {0.584016573986 0.832792205442 0.155594645656} Pt38 1.0 38 1
78 {} {0.333950372803 0.0823840026367 0.155584076325} Pt39 1.0 39 1
78 {} {0.834039714321 0.832902587376 0.155417860248} Pt40 1.0 40 1
78 {} {0.583890077751 0.582544224328 0.155714030529} Pt41 1.0 41 1
78 {} {0.584543025712 0.332156646882 0.155236266609} Pt42 1.0 42 1
78 {} {0.333802479726 0.58326139119 0.155463637091} Pt43 1.0 43 1
78 {} {0.834187637149 0.332564864475 0.155437998702} Pt44 1.0 44 1
78 {} {0.333690142482 0.832771919102 0.155643721893} Pt45 1.0 45 1
78 {} {0.0834902541642 0.0830430874793 0.155421274278} Pt46 1.0 46 1
78 {} {0.0832857138682 0.833201447654 0.155341635837} Pt47 1.0 47 1
78 {} {0.833874118703 0.0827520020373 0.155812312766} Pt48 1.0 48 1
78 {} {0.419985189005 0.415150473185 0.233437031242} Pt49 1.0 49 1
78 {} {0.419710777594 0.162994640927 0.234512165986} Pt50 1.0 50 1
78 {} {0.167867296851 0.414671186582 0.236970172569} Pt51 1.0 51 1
78 {} {0.66819336616 0.165056940149 0.23521639748} Pt52 1.0 52 1
78 {} {0.167695919704 0.667483017931 0.234451467289} Pt53 1.0 53 1
78 {} {0.917569833942 0.91558902136 0.234985013405} Pt54 1.0 54 1
78 {} {0.915804608723 0.667076613614 0.234742055291} Pt55 1.0 55 1
78 {} {0.667940340863 0.915239285467 0.234887970227} Pt56 1.0 56 1
78 {} {0.167951163292 0.163115783477 0.234601549015} Pt57 1.0 57 1
78 {} {0.915547393767 0.415643348508 0.234744660232} Pt58 1.0 58 1
78 {} {0.917567378908 0.165328879468 0.234967794891} Pt59 1.0 59 1
78 {} {0.668022516818 0.415346076338 0.23504806514} Pt60 1.0 60 1
78 {} {0.418058436343 0.914683836959 0.234928415151} Pt61 1.0 61 1
78 {} {0.417948377635 0.665625120192 0.23534068133} Pt62 1.0 62 1
78 {} {0.167690668492 0.915291985148 0.234865879234} Pt63 1.0 63 1
78 {} {0.667220323052 0.665604230954 0.235016150881} Pt64 1.0 64 1
1 {} {0.47481386192 0.352536853975 0.330821121481} H1 1.0 65 1
1 {} {0.396084432475 0.50935681974 0.318448964133} H2 1.0 66 1
1 {} {0.251787016035 0.431156590162 0.323269848757} H3 1.0 67 1
1 {} {0.0860451058863 0.510876321198 0.320830776512} H4 1.0 68 1
8 {} {0.390790868206 0.440779734367 0.338283992368} O1 1.0 69 1
8 {} {0.169494547034 0.421924714192 0.313816349219} O2 1.0 70 1
8 {} {0.53226885967 0.465107940517 0.403781228428} O3 1.0 71 1
8 {} {0.283275230808 0.594880948485 0.430777002562} O4 1.0 72 1
16 {} {0.39787343288 0.473954707794 0.409804007235} 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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