#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 {} {0.664512925095 0.665422671923 -5.26194388596e-05} Pt1 1.0 1 1
78 {} {0.414689901374 0.91525221526 -0.000142758166368} Pt2 1.0 2 1
78 {} {0.414679572854 0.66547085451 -8.88073284539e-05} Pt3 1.0 3 1
78 {} {0.164555531283 0.915491449 -0.000257923667052} Pt4 1.0 4 1
78 {} {0.914684540639 0.415309801405 0.000203698998211} Pt5 1.0 5 1
78 {} {0.914602737762 0.165475638805 -6.66857601546e-05} Pt6 1.0 6 1
78 {} {0.66475468132 0.415269084006 -0.000155894376712} Pt7 1.0 7 1
78 {} {0.164640062921 0.165506194731 0.000268308588213} Pt8 1.0 8 1
78 {} {0.914425214403 0.915502107216 -0.000261041061433} Pt9 1.0 9 1
78 {} {0.914492653066 0.665340002928 1.87114307579e-06} Pt10 1.0 10 1
78 {} {0.66461322891 0.915309167571 -0.000170104996911} Pt11 1.0 11 1
78 {} {0.164502823292 0.665439021415 -0.000131221663764} Pt12 1.0 12 1
78 {} {0.664774301279 0.165195407816 -0.000105324389177} Pt13 1.0 13 1
78 {} {0.414676340155 0.415208674761 -0.000143525839234} Pt14 1.0 14 1
78 {} {0.414603653566 0.165230686596 0.000149537758227} Pt15 1.0 15 1
78 {} {0.164548625499 0.415223947613 0.000207237241317} Pt16 1.0 16 1
78 {} {0.748129930314 0.748413833928 0.0786142234604} Pt17 1.0 17 1
78 {} {0.748259486003 0.498563730851 0.0786569065751} Pt18 1.0 18 1
78 {} {0.498217199856 0.748498199404 0.0786978018428} Pt19 1.0 19 1
78 {} {-0.00156050583003 0.4984000031 0.0790648668673} Pt20 1.0 20 1
78 {} {0.498085940822 -0.00154135166756 0.0786527701946} Pt21 1.0 21 1
78 {} {0.2481055587 0.248925382525 0.0792693834574} Pt22 1.0 22 1
78 {} {0.248260385778 -0.00126805581373 0.0785712563206} Pt23 1.0 23 1
78 {} {-0.00125030086049 0.249056021186 0.0790712294987} Pt24 1.0 24 1
78 {} {0.498237836676 0.498420088489 0.0783809753557} Pt25 1.0 25 1
78 {} {0.248070808307 0.748734530998 0.0783633005336} Pt26 1.0 26 1
78 {} {0.248103107639 0.498489256884 0.0786148474501} Pt27 1.0 27 1
78 {} {-0.00190583653845 0.748399397578 0.0784171418365} Pt28 1.0 28 1
78 {} {0.748317836337 0.248627832978 0.0786087441531} Pt29 1.0 29 1
78 {} {0.747960843823 -0.00126993991861 0.0785744416223} Pt30 1.0 30 1
78 {} {0.497688361722 0.248683235226 0.0786255563907} Pt31 1.0 31 1
78 {} {-0.00197688388352 -0.000904499334488 0.0784073082408} Pt32 1.0 32 1
78 {} {0.330517656124 0.332111136974 0.156968047} Pt33 1.0 33 1
78 {} {0.0817791926917 0.581534352733 0.156829747816} Pt34 1.0 34 1
78 {} {0.0825914727768 0.332514456648 0.158045690054} Pt35 1.0 35 1
78 {} {0.831513403527 0.581522922137 0.156598044847} Pt36 1.0 36 1
78 {} {0.581617381886 0.0818709713802 0.156400622591} Pt37 1.0 37 1
78 {} {0.581900439682 0.831578989778 0.156430321203} Pt38 1.0 38 1
78 {} {0.331697084764 0.0812631395984 0.156676483933} Pt39 1.0 39 1
78 {} {0.831704041003 0.832120701447 0.156097237937} Pt40 1.0 40 1
78 {} {0.582083173699 0.581091214086 0.156406307987} Pt41 1.0 41 1
78 {} {0.582407319778 0.330897971924 0.155877841974} Pt42 1.0 42 1
78 {} {0.331767293187 0.582427061578 0.155790187412} Pt43 1.0 43 1
78 {} {0.832592916459 0.331191048346 0.156380298935} Pt44 1.0 44 1
78 {} {0.33132278678 0.832084943288 0.156225941069} Pt45 1.0 45 1
78 {} {0.0816084206658 0.0822875776469 0.156438349761} Pt46 1.0 46 1
78 {} {0.0808763086842 0.832879271702 0.155730938492} Pt47 1.0 47 1
78 {} {0.831812850731 0.0819177690015 0.156485311801} Pt48 1.0 48 1
78 {} {0.415684910077 0.414630421958 0.23341485159} Pt49 1.0 49 1
78 {} {0.416209480906 0.162694952476 0.235582894006} Pt50 1.0 50 1
78 {} {0.162686989718 0.415501644194 0.237882448748} Pt51 1.0 51 1
78 {} {0.665716045959 0.164038502398 0.235853539323} Pt52 1.0 52 1
78 {} {0.164544367949 0.667781561861 0.23435564962} Pt53 1.0 53 1
78 {} {0.914931305334 0.915262772642 0.235569352951} Pt54 1.0 54 1
78 {} {0.912726338607 0.666932682291 0.235252014961} Pt55 1.0 55 1
78 {} {0.665156648075 0.914672252778 0.235655256064} Pt56 1.0 56 1
78 {} {0.165380897775 0.16299876991 0.236092468772} Pt57 1.0 57 1
78 {} {0.913088573563 0.41492793159 0.236033561057} Pt58 1.0 58 1
78 {} {0.915225475522 0.164498795048 0.235837820488} Pt59 1.0 59 1
78 {} {0.66601874942 0.414502992622 0.235469096501} Pt60 1.0 60 1
78 {} {0.415451118208 0.91424932424 0.23576376762} Pt61 1.0 61 1
78 {} {0.415762539705 0.665578702165 0.23550574711} Pt62 1.0 62 1
78 {} {0.165290079968 0.914934192974 0.2354691358} Pt63 1.0 63 1
78 {} {0.664816741364 0.664853402007 0.235817446474} Pt64 1.0 64 1
1 {} {0.506148391816 0.362923575595 0.320693396525} H1 1.0 65 1
1 {} {0.416926761575 0.522158850035 0.315088145545} H2 1.0 66 1
1 {} {0.251249216523 0.449348954195 0.321404701475} H3 1.0 67 1
1 {} {0.0903800946376 0.550268202253 0.319015011472} H4 1.0 68 1
8 {} {0.413848100499 0.441914774221 0.326744518961} O1 1.0 69 1
8 {} {0.161024166269 0.453052209526 0.31715033784} O2 1.0 70 1
8 {} {0.556660157044 0.451210110482 0.40431119835} O3 1.0 71 1
8 {} {0.301865149197 0.579580483355 0.418220065943} O4 1.0 72 1
16 {} {0.427079582706 0.454635234725 0.41237207287} 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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