#MD System 2.0

@Title neb3_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 {} {0.666651159279 0.666674668068 -8.0311512266e-05} Pt1 1.0 1 1
78 {} {0.416664524033 0.916660965022 -8.13408165299e-05} Pt2 1.0 2 1
78 {} {0.416664530028 0.666674912582 -7.98873318023e-05} Pt3 1.0 3 1
78 {} {0.16665854317 0.916671258809 -9.39911985556e-05} Pt4 1.0 4 1
78 {} {0.916654785378 0.416661692409 -7.62392746501e-05} Pt5 1.0 5 1
78 {} {0.916643718985 0.166658634656 -9.35383042985e-05} Pt6 1.0 6 1
78 {} {0.666662833349 0.416662984032 -9.28261572322e-05} Pt7 1.0 7 1
78 {} {0.166653613301 0.166665701099 -7.74666327949e-05} Pt8 1.0 8 1
78 {} {0.916645926627 0.916694537869 -9.10520371783e-05} Pt9 1.0 9 1
78 {} {0.916648180389 0.666684810122 -7.74024961349e-05} Pt10 1.0 10 1
78 {} {0.666660788193 0.916671787081 -9.16328447515e-05} Pt11 1.0 11 1
78 {} {0.16665640058 0.666682644348 -7.76175710053e-05} Pt12 1.0 12 1
78 {} {0.666686790757 0.166656995027 -9.31228187014e-05} Pt13 1.0 13 1
78 {} {0.416674757771 0.416664823055 -7.78835955391e-05} Pt14 1.0 14 1
78 {} {0.416675878947 0.166657898905 -7.71189537563e-05} Pt15 1.0 15 1
78 {} {0.166658682914 0.416668303831 -8.45986541486e-05} Pt16 1.0 16 1
78 {} {0.750003661267 0.749963557585 0.0779657099411} Pt17 1.0 17 1
78 {} {0.750005550305 0.500005112478 0.0779629284753} Pt18 1.0 18 1
78 {} {0.500003104023 0.749983798025 0.077984512093} Pt19 1.0 19 1
78 {} {7.17502550977e-05 0.49994138689 0.0780156719007} Pt20 1.0 20 1
78 {} {0.49997952974 -1.3651609559e-05 0.0779638239619} Pt21 1.0 21 1
78 {} {0.249943561539 0.250052767046 0.0780081452116} Pt22 1.0 22 1
78 {} {0.250015471848 -4.03322485758e-06 0.0779587052537} Pt23 1.0 23 1
78 {} {6.15401377188e-05 0.250046501938 0.077990282922} Pt24 1.0 24 1
78 {} {0.499993926299 0.500012526298 0.0779577021443} Pt25 1.0 25 1
78 {} {0.250012249735 0.749992086869 0.0779603756661} Pt26 1.0 26 1
78 {} {0.24995804742 0.499954911424 0.0779965466234} Pt27 1.0 27 1
78 {} {3.8339080798e-05 0.749902881744 0.0779737778685} Pt28 1.0 28 1
78 {} {0.750035576755 0.249960526476 0.0779613793919} Pt29 1.0 29 1
78 {} {0.750004461685 9.77806257752e-06 0.077961342005} Pt30 1.0 30 1
78 {} {0.49991411096 0.25002195132 0.0779718319793} Pt31 1.0 31 1
78 {} {-1.592820862e-05 1.51628840748e-05 0.0779556149608} Pt32 1.0 32 1
78 {} {0.332578696385 0.333071799178 0.156125529654} Pt33 1.0 33 1
78 {} {0.0841658419905 0.582046515225 0.156326756933} Pt34 1.0 34 1
78 {} {0.0844346615125 0.333469814381 0.156622304573} Pt35 1.0 35 1
78 {} {0.833588743399 0.582901410001 0.155704956576} Pt36 1.0 36 1
78 {} {0.584078268606 0.0829344615151 0.155474503933} Pt37 1.0 37 1
78 {} {0.583995868793 0.832784964077 0.155621618308} Pt38 1.0 38 1
78 {} {0.333928324572 0.082367505568 0.155618848061} Pt39 1.0 39 1
78 {} {0.834014191417 0.832898694408 0.155442103749} Pt40 1.0 40 1
78 {} {0.583870429617 0.582525124223 0.155739699521} Pt41 1.0 41 1
78 {} {0.584520691689 0.33214415811 0.155258501513} Pt42 1.0 42 1
78 {} {0.333782239165 0.58325945207 0.155487906721} Pt43 1.0 43 1
78 {} {0.834164185523 0.332553507903 0.155468086671} Pt44 1.0 44 1
78 {} {0.333661176342 0.832764811888 0.155669045614} Pt45 1.0 45 1
78 {} {0.083469513918 0.083032935177 0.155449891921} Pt46 1.0 46 1
78 {} {0.083259069334 0.833198348862 0.155362524715} Pt47 1.0 47 1
78 {} {0.833852296286 0.0827438272233 0.155835350888} Pt48 1.0 48 1
78 {} {0.419952539313 0.415132906725 0.233402887944} Pt49 1.0 49 1
78 {} {0.419670772981 0.163000580686 0.234524833883} Pt50 1.0 50 1
78 {} {0.167814689614 0.414676745505 0.236988689164} Pt51 1.0 51 1
78 {} {0.668159080144 0.165054161987 0.235225201592} Pt52 1.0 52 1
78 {} {0.167659645379 0.667479853501 0.234453813459} Pt53 1.0 53 1
78 {} {0.917539957971 0.915589140974 0.234990285846} Pt54 1.0 54 1
78 {} {0.915775399984 0.667074949981 0.234749152739} Pt55 1.0 55 1
78 {} {0.667907238914 0.915238772483 0.234895204554} Pt56 1.0 56 1
78 {} {0.167920936228 0.163119309696 0.234620250296} Pt57 1.0 57 1
78 {} {0.915519810364 0.415635669835 0.234758871194} Pt58 1.0 58 1
78 {} {0.91753593517 0.165323120144 0.234977844602} Pt59 1.0 59 1
78 {} {0.667990088751 0.415342727949 0.235056262211} Pt60 1.0 60 1
78 {} {0.418025717292 0.914679936681 0.234935682717} Pt61 1.0 61 1
78 {} {0.417919186164 0.665616921802 0.235349544777} Pt62 1.0 62 1
78 {} {0.167665155259 0.915285946693 0.234870504172} Pt63 1.0 63 1
78 {} {0.667189951946 0.665597269942 0.235022669558} Pt64 1.0 64 1
1 {} {0.475035789072 0.352832656886 0.330651350556} H1 1.0 65 1
1 {} {0.396379462622 0.509458081595 0.318419186188} H2 1.0 66 1
1 {} {0.251938950183 0.431321280384 0.323219731809} H3 1.0 67 1
1 {} {0.0859927068439 0.511331154417 0.320821697016} H4 1.0 68 1
8 {} {0.390938086103 0.440717204565 0.338350722653} O1 1.0 69 1
8 {} {0.169125552506 0.422169858345 0.313814447005} O2 1.0 70 1
8 {} {0.531868225686 0.464990842915 0.403924245779} O3 1.0 71 1
8 {} {0.284301667593 0.593691086567 0.430325414498} O4 1.0 72 1
16 {} {0.398387376348 0.474704024382 0.409982930028} 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} {11.0868999933 11.0868999933 29.0524100135 90 90 60.0000000135} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999933 0 0} {5.54344999438 9.60153704469 0} {0 0 29.0524100135}} {{0.0901965383114 0 0} {-0.0520749956458 0.104149991334 0} {0 0 0.0344205523581}}
@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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