#MD System 2.0

@Title neb3_max1_image01

@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 {} {0.666634784278 0.666697816017 -0.000235315633484} Pt1 1.0 1 1
78 {} {0.416673588052 0.916658046137 -0.000238434666263} Pt2 1.0 2 1
78 {} {0.416674187076 0.666698557942 -0.000233013968432} Pt3 1.0 3 1
78 {} {0.166656823 0.916686675548 -0.000274086003664} Pt4 1.0 4 1
78 {} {0.916645689232 0.416660387138 -0.000225377744293} Pt5 1.0 5 1
78 {} {0.916614817256 0.166650513835 -0.000274096565831} Pt6 1.0 6 1
78 {} {0.666668398749 0.416664296171 -0.000271352526245} Pt7 1.0 7 1
78 {} {0.166642013767 0.166671078628 -0.000229939325515} Pt8 1.0 8 1
78 {} {0.916622140451 0.916753165615 -0.000265239948125} Pt9 1.0 9 1
78 {} {0.916628240225 0.666725988439 -0.000226288448485} Pt10 1.0 10 1
78 {} {0.666663724667 0.916690029285 -0.00026791973773} Pt11 1.0 11 1
78 {} {0.166651153567 0.666720306137 -0.000225336916267} Pt12 1.0 12 1
78 {} {0.666737158911 0.16664752534 -0.000272667561774} Pt13 1.0 13 1
78 {} {0.416702694666 0.41667065507 -0.000227125094445} Pt14 1.0 14 1
78 {} {0.416705953361 0.166650562747 -0.000227111906738} Pt15 1.0 15 1
78 {} {0.16665700629 0.416680305684 -0.000248832687984} Pt16 1.0 16 1
78 {} {0.750030936796 0.749908667399 0.0780893707472} Pt17 1.0 17 1
78 {} {0.750035462545 0.500027095875 0.0780814583937} Pt18 1.0 18 1
78 {} {0.500028482332 0.74996659368 0.0781448316612} Pt19 1.0 19 1
78 {} {0.000224828574596 0.499845129891 0.0782316864177} Pt20 1.0 20 1
78 {} {0.499961289544 -2.54419254054e-05 0.0780832595541} Pt21 1.0 21 1
78 {} {0.249858698148 0.250161892022 0.0782084242186} Pt22 1.0 22 1
78 {} {0.250063063935 4.63296603894e-07 0.0780689135439} Pt23 1.0 23 1
78 {} {0.00019468517763 0.250144042578 0.0781565228119} Pt24 1.0 24 1
78 {} {0.500001611285 0.500048718402 0.0780688194853} Pt25 1.0 25 1
78 {} {0.250055244101 0.749988115052 0.078076746359} Pt26 1.0 26 1
78 {} {0.249899202653 0.499882471352 0.0781803520245} Pt27 1.0 27 1
78 {} {0.000132514984504 0.749729753817 0.0781156499797} Pt28 1.0 28 1
78 {} {0.750121372106 0.249898876902 0.0780764028402} Pt29 1.0 29 1
78 {} {0.750034024187 3.87567823344e-05 0.0780771863742} Pt30 1.0 30 1
78 {} {0.499772186474 0.250077136126 0.0781075951036} Pt31 1.0 31 1
78 {} {-2.41105060097e-05 5.18680433003e-05 0.0780615649069} Pt32 1.0 32 1
78 {} {0.332585582458 0.333086340585 0.156140595855} Pt33 1.0 33 1
78 {} {0.0841837176155 0.582043550377 0.156349629742} Pt34 1.0 34 1
78 {} {0.0844416790199 0.333473193679 0.15663610764} Pt35 1.0 35 1
78 {} {0.833607101631 0.582897752935 0.155732012875} Pt36 1.0 36 1
78 {} {0.584080564508 0.0829523139245 0.155500385154} Pt37 1.0 37 1
78 {} {0.584009908493 0.832805233934 0.155641607141} Pt38 1.0 38 1
78 {} {0.333929953498 0.0823913476463 0.155646543745} Pt39 1.0 39 1
78 {} {0.834027541052 0.83290302992 0.155469052399} Pt40 1.0 40 1
78 {} {0.583890662184 0.582507894373 0.15575969159} Pt41 1.0 41 1
78 {} {0.584523323341 0.332144041001 0.155284833595} Pt42 1.0 42 1
78 {} {0.333790940005 0.583245803023 0.155515944517} Pt43 1.0 43 1
78 {} {0.834171819874 0.33255135991 0.155496310913} Pt44 1.0 44 1
78 {} {0.33364691291 0.832781796185 0.155690348383} Pt45 1.0 45 1
78 {} {0.083470360972 0.08304442547 0.155473809203} Pt46 1.0 46 1
78 {} {0.0832630606435 0.833198557262 0.155391453817} Pt47 1.0 47 1
78 {} {0.833860284057 0.0827581516296 0.155854860051} Pt48 1.0 48 1
78 {} {0.419929686736 0.415164085144 0.233427529221} Pt49 1.0 49 1
78 {} {0.419650407903 0.163038438309 0.234525616749} Pt50 1.0 50 1
78 {} {0.167844335917 0.414669119371 0.23688803227} Pt51 1.0 51 1
78 {} {0.668168103243 0.165065690195 0.235217157648} Pt52 1.0 52 1
78 {} {0.167687891449 0.667422965219 0.234464881028} Pt53 1.0 53 1
78 {} {0.917549409959 0.915607935267 0.234975290304} Pt54 1.0 54 1
78 {} {0.915816808061 0.667046460534 0.234743109638} Pt55 1.0 55 1
78 {} {0.667911728042 0.915239404216 0.234878306683} Pt56 1.0 56 1
78 {} {0.167931064709 0.163158429762 0.234617059116} Pt57 1.0 57 1
78 {} {0.915567100945 0.415633198183 0.234749987812} Pt58 1.0 58 1
78 {} {0.917536784879 0.165315428516 0.234966722582} Pt59 1.0 59 1
78 {} {0.667983740607 0.415352240219 0.235043796415} Pt60 1.0 60 1
78 {} {0.418025349855 0.914684322871 0.234920019151} Pt61 1.0 61 1
78 {} {0.417924576416 0.665601949108 0.235352934255} Pt62 1.0 62 1
78 {} {0.167681192458 0.915282082132 0.234853566409} Pt63 1.0 63 1
78 {} {0.667198516122 0.665597416856 0.235006833842} Pt64 1.0 64 1
1 {} {0.475362212657 0.352466991204 0.330656366774} H1 1.0 65 1
1 {} {0.39640030891 0.510112891584 0.318071859012} H2 1.0 66 1
1 {} {0.251315969359 0.431257318936 0.323115915549} H3 1.0 67 1
1 {} {0.0859017773941 0.511177562618 0.320860870556} H4 1.0 68 1
8 {} {0.389680956117 0.440502239584 0.337081766077} O1 1.0 69 1
8 {} {0.169088119983 0.422033968397 0.31387890472} O2 1.0 70 1
8 {} {0.533115336705 0.466374519889 0.404019462891} O3 1.0 71 1
8 {} {0.283117621433 0.596176932902 0.430121284072} O4 1.0 72 1
16 {} {0.399323910825 0.470882966034 0.411874271511} 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} {11.0868999983 11.0868999983 29.0524100034 90 90 60.0000000034} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999983 0 0} {5.54344999859 9.60153704809 0} {0 0 29.0524100034}} {{0.0901965382707 0 0} {-0.0520749956434 0.104149991297 0} {0 0 0.0344205523701}}
@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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