#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 {} {0.666633369434 0.666693329491 -0.00021517197962} Pt1 1.0 1 1
78 {} {0.416669817696 0.916655914755 -0.000218089864104} Pt2 1.0 2 1
78 {} {0.416670153026 0.666694089669 -0.000213299805364} Pt3 1.0 3 1
78 {} {0.166653645482 0.916683254308 -0.000251417303565} Pt4 1.0 4 1
78 {} {0.916644445168 0.416658493645 -0.000204928503397} Pt5 1.0 5 1
78 {} {0.916615637856 0.166650521515 -0.000250846689984} Pt6 1.0 6 1
78 {} {0.666665164939 0.41666164982 -0.000248629863006} Pt7 1.0 7 1
78 {} {0.166640099646 0.166669418035 -0.000209140887208} Pt8 1.0 8 1
78 {} {0.916622006573 0.916743604467 -0.000243032280685} Pt9 1.0 9 1
78 {} {0.916627809048 0.666718357524 -0.000206255669256} Pt10 1.0 10 1
78 {} {0.666660416285 0.916685845662 -0.000245353616057} Pt11 1.0 11 1
78 {} {0.166648683088 0.666713416775 -0.000205864112868} Pt12 1.0 12 1
78 {} {0.666727424653 0.1666470667 -0.00024967779533} Pt13 1.0 13 1
78 {} {0.416695897654 0.416667856561 -0.000207360166287} Pt14 1.0 14 1
78 {} {0.4166986618 0.166649778817 -0.000206818108816} Pt15 1.0 15 1
78 {} {0.166653831159 0.416676718022 -0.00022690931841} Pt16 1.0 16 1
78 {} {0.750025680509 0.749913183709 0.0780715013511} Pt17 1.0 17 1
78 {} {0.750030227102 0.500021094218 0.0780640759952} Pt18 1.0 18 1
78 {} {0.500022776591 0.749966710598 0.0781226180561} Pt19 1.0 19 1
78 {} {0.000201866602743 0.499855704013 0.0782026600292} Pt20 1.0 20 1
78 {} {0.49996078389 -2.59043076552e-05 0.0780659933054} Pt21 1.0 21 1
78 {} {0.249867400181 0.250144796018 0.0781814860812} Pt22 1.0 22 1
78 {} {0.250054121907 -1.41421673651e-06 0.0780525839505} Pt23 1.0 23 1
78 {} {0.000176242977928 0.250130665326 0.0781339815874} Pt24 1.0 24 1
78 {} {0.499998432635 0.500040786946 0.0780520621781} Pt25 1.0 25 1
78 {} {0.250046181375 0.749986998721 0.0780595167881} Pt26 1.0 26 1
78 {} {0.249904831332 0.499890050219 0.0781545495482} Pt27 1.0 27 1
78 {} {0.000118072034095 0.749749093356 0.078095149466} Pt28 1.0 28 1
78 {} {0.750107844253 0.249906180327 0.0780597131146} Pt29 1.0 29 1
78 {} {0.750026967478 3.2526897277e-05 0.0780601998923} Pt30 1.0 30 1
78 {} {0.499786292495 0.250068593268 0.078088037066} Pt31 1.0 31 1
78 {} {-2.42373045504e-05 4.53780591054e-05 0.0780455017791} Pt32 1.0 32 1
78 {} {0.332583545692 0.333082141044 0.156143162205} Pt33 1.0 33 1
78 {} {0.0841770862762 0.582045665409 0.156350955745} Pt34 1.0 34 1
78 {} {0.0844375722178 0.333471019809 0.156640518819} Pt35 1.0 35 1
78 {} {0.83360078725 0.582896744787 0.155733413852} Pt36 1.0 36 1
78 {} {0.584076629236 0.0829488977744 0.155501311856} Pt37 1.0 37 1
78 {} {0.584005095973 0.832801565437 0.155643178523} Pt38 1.0 38 1
78 {} {0.333926652944 0.0823862350734 0.155647959201} Pt39 1.0 39 1
78 {} {0.834022305714 0.832901744127 0.155469369451} Pt40 1.0 40 1
78 {} {0.583885436489 0.582507738827 0.155761040354} Pt41 1.0 41 1
78 {} {0.584518450826 0.332143300767 0.155285397954} Pt42 1.0 42 1
78 {} {0.333787387205 0.583246233998 0.155516247961} Pt43 1.0 43 1
78 {} {0.834167634199 0.332550333466 0.155497127592} Pt44 1.0 44 1
78 {} {0.333644823651 0.832778769595 0.155691458867} Pt45 1.0 45 1
78 {} {0.0834676081795 0.0830415968066 0.155475053221} Pt46 1.0 46 1
78 {} {0.083259174143 0.83319785313 0.155391062452} Pt47 1.0 47 1
78 {} {0.833856104763 0.0827551752942 0.155856063439} Pt48 1.0 48 1
78 {} {0.419928756371 0.415157329291 0.233419756975} Pt49 1.0 49 1
78 {} {0.419647498654 0.163034402809 0.23452639076} Pt50 1.0 50 1
78 {} {0.167835087598 0.414669726282 0.236901514957} Pt51 1.0 51 1
78 {} {0.668162126803 0.165063867006 0.235218730758} Pt52 1.0 52 1
78 {} {0.167679273558 0.6674301856 0.234462876221} Pt53 1.0 53 1
78 {} {0.917544195749 0.915605248936 0.234977299251} Pt54 1.0 54 1
78 {} {0.915807842464 0.667049471908 0.234744230476} Pt55 1.0 55 1
78 {} {0.667906724675 0.915239258513 0.234880844679} Pt56 1.0 56 1
78 {} {0.167925812947 0.163153879099 0.234619162236} Pt57 1.0 57 1
78 {} {0.915557528401 0.415632582815 0.234752323954} Pt58 1.0 58 1
78 {} {0.917532554782 0.165315691039 0.234968771186} Pt59 1.0 59 1
78 {} {0.66798001118 0.415350543325 0.235045784447} Pt60 1.0 60 1
78 {} {0.418021178387 0.914683208944 0.234922365281} Pt61 1.0 61 1
78 {} {0.417920082972 0.665602809208 0.235352782982} Pt62 1.0 62 1
78 {} {0.167675735169 0.915281798529 0.234855787183} Pt63 1.0 63 1
78 {} {0.667193467563 0.665596387327 0.235009131998} Pt64 1.0 64 1
1 {} {0.475354238967 0.352555538149 0.330633548427} H1 1.0 65 1
1 {} {0.396447173991 0.510089665159 0.318097339969} H2 1.0 66 1
1 {} {0.251467671505 0.431299100412 0.323129697652} H3 1.0 67 1
1 {} {0.0859234269577 0.511247880403 0.32085374423} H4 1.0 68 1
8 {} {0.389884133795 0.440457920233 0.337251670659} O1 1.0 69 1
8 {} {0.168981103896 0.422088670287 0.313866681452} O2 1.0 70 1
8 {} {0.532414980011 0.46612255952 0.404051289802} O3 1.0 71 1
8 {} {0.283690255855 0.595358346683 0.430059736455} O4 1.0 72 1
16 {} {0.399436470337 0.471884571169 0.41166975605} 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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