#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 {} {0.666680181072 0.666682407978 -6.37952456431e-05} Pt1 1.0 1 1
78 {} {0.416682408541 0.91667986006 -6.37500530182e-05} Pt2 1.0 2 1
78 {} {0.41668401004 0.666680971145 -6.19607032736e-05} Pt3 1.0 3 1
78 {} {0.16668395934 0.916679514685 -6.81862969383e-05} Pt4 1.0 4 1
78 {} {0.916672594844 0.416674813225 -6.94691785412e-05} Pt5 1.0 5 1
78 {} {0.916667014348 0.166664946861 -7.28564897892e-05} Pt6 1.0 6 1
78 {} {0.666680087407 0.416681413846 -6.91354999903e-05} Pt7 1.0 7 1
78 {} {0.16667860439 0.166671121903 -6.86285676241e-05} Pt8 1.0 8 1
78 {} {0.916671489593 0.916703705599 -6.92693882943e-05} Pt9 1.0 9 1
78 {} {0.916671461278 0.666700112877 -6.78345355844e-05} Pt10 1.0 10 1
78 {} {0.666682181181 0.916681949139 -6.99392442744e-05} Pt11 1.0 11 1
78 {} {0.166678822839 0.666694235872 -6.4429808261e-05} Pt12 1.0 12 1
78 {} {0.666706125568 0.166669070616 -7.0981511428e-05} Pt13 1.0 13 1
78 {} {0.416697603368 0.416677165303 -6.50521382596e-05} Pt14 1.0 14 1
78 {} {0.41670075595 0.166670614445 -6.76496541848e-05} Pt15 1.0 15 1
78 {} {0.166684527045 0.416681663459 -7.3784161343e-05} Pt16 1.0 16 1
78 {} {0.750014387638 0.749987362205 0.077966263445} Pt17 1.0 17 1
78 {} {0.750013238714 0.500025435969 0.0779647696072} Pt18 1.0 18 1
78 {} {0.500017656522 0.750001342653 0.0779784007605} Pt19 1.0 19 1
78 {} {7.869102846e-05 0.499964167641 0.0779990830883} Pt20 1.0 20 1
78 {} {0.500000946043 3.6554733386e-06 0.0779643899951} Pt21 1.0 21 1
78 {} {0.249967412254 0.250064820277 0.0779930941473} Pt22 1.0 22 1
78 {} {0.250029432741 7.03536349821e-06 0.0779622305488} Pt23 1.0 23 1
78 {} {5.80679340905e-05 0.25004627322 0.0779808818487} Pt24 1.0 24 1
78 {} {0.500007875195 0.50003180052 0.0779635161025} Pt25 1.0 25 1
78 {} {0.250031968634 0.7500041916 0.077963744549} Pt26 1.0 26 1
78 {} {0.249978174286 0.49997496819 0.077991014807} Pt27 1.0 27 1
78 {} {4.69396583244e-05 0.749937767419 0.0779747501475} Pt28 1.0 28 1
78 {} {0.750044448042 0.249972192868 0.0779633310454} Pt29 1.0 29 1
78 {} {0.75002463896 2.45546689984e-05 0.0779649102779} Pt30 1.0 30 1
78 {} {0.499954212436 0.25003034737 0.0779726932894} Pt31 1.0 31 1
78 {} {-7.30865166437e-06 2.44736880596e-05 0.0779629161347} Pt32 1.0 32 1
78 {} {0.33259575318 0.333086340741 0.156093794189} Pt33 1.0 33 1
78 {} {0.0841934534991 0.582036784354 0.15629553498} Pt34 1.0 34 1
78 {} {0.0844575431868 0.33348223875 0.156578417289} Pt35 1.0 35 1
78 {} {0.833616633276 0.582911659889 0.155670942521} Pt36 1.0 36 1
78 {} {0.584102800453 0.0829406011635 0.155447074082} Pt37 1.0 37 1
78 {} {0.58401547208 0.832791120475 0.155594878718} Pt38 1.0 38 1
78 {} {0.333949929837 0.0823820662348 0.155584304535} Pt39 1.0 39 1
78 {} {0.83403843951 0.83290243595 0.155417597632} Pt40 1.0 40 1
78 {} {0.583888573852 0.582544426705 0.15571426876} Pt41 1.0 41 1
78 {} {0.584542552918 0.332156218038 0.155235899697} Pt42 1.0 42 1
78 {} {0.333801709137 0.583262408146 0.155463464077} Pt43 1.0 43 1
78 {} {0.834186576267 0.332564654207 0.155437920228} Pt44 1.0 44 1
78 {} {0.333690044794 0.832770867709 0.155643860682} Pt45 1.0 45 1
78 {} {0.0834897645475 0.0830420870059 0.155421334152} Pt46 1.0 46 1
78 {} {0.0832848476623 0.833201442864 0.155341158667} Pt47 1.0 47 1
78 {} {0.83387331488 0.0827510240865 0.155812337842} Pt48 1.0 48 1
78 {} {0.419985569411 0.415148096923 0.233434130018} Pt49 1.0 49 1
78 {} {0.419710929115 0.162992828218 0.234512686849} Pt50 1.0 50 1
78 {} {0.167863751974 0.414672032431 0.236976468675} Pt51 1.0 51 1
78 {} {0.668192076375 0.165056230284 0.235217221512} Pt52 1.0 52 1
78 {} {0.167693335846 0.667485931478 0.234451211817} Pt53 1.0 53 1
78 {} {0.917568655411 0.915588109685 0.234986088698} Pt54 1.0 54 1
78 {} {0.915801789994 0.667078150354 0.234742759501} Pt55 1.0 55 1
78 {} {0.667939256697 0.915239342937 0.234889177462} Pt56 1.0 56 1
78 {} {0.167949876489 0.163113951356 0.234602473834} Pt57 1.0 57 1
78 {} {0.915544259656 0.415643241324 0.234745702984} Pt58 1.0 58 1
78 {} {0.917566532362 0.165329153608 0.234968857722} Pt59 1.0 59 1
78 {} {0.668022232651 0.415345545111 0.235049106021} Pt60 1.0 60 1
78 {} {0.418057546047 0.914683545892 0.234929555327} Pt61 1.0 61 1
78 {} {0.417947360083 0.665625841643 0.235341000517} Pt62 1.0 62 1
78 {} {0.167689254901 0.915291990255 0.234867000652} Pt63 1.0 63 1
78 {} {0.667219112047 0.665604041279 0.235017268036} Pt64 1.0 64 1
1 {} {0.474794494895 0.352573936459 0.330814957263} H1 1.0 65 1
1 {} {0.396092199756 0.509313152997 0.318469542792} H2 1.0 66 1
1 {} {0.251822345161 0.431162296833 0.323272090822} H3 1.0 67 1
1 {} {0.0860429429878 0.510897202523 0.320828907491} H4 1.0 68 1
8 {} {0.390857172908 0.440792615398 0.338358105658} O1 1.0 69 1
8 {} {0.169482407082 0.421935089749 0.313812379427} O2 1.0 70 1
8 {} {0.532221694453 0.465035865068 0.403782625009} O3 1.0 71 1
8 {} {0.283388039069 0.59469058929 0.430762759225} O4 1.0 72 1
16 {} {0.397801341103 0.474200296138 0.409717239305} 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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@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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