#MD System 2.0

@Title neb1_max1_image05

@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 {} {0.663976223483 0.6651088181 -9.00844586484e-05} Pt1 1.0 1 1
78 {} {0.414199767505 0.914890499946 -0.000197666657977} Pt2 1.0 2 1
78 {} {0.414180404675 0.665165798936 -0.000145575945846} Pt3 1.0 3 1
78 {} {0.164028085021 0.915190966035 -0.000352452986548} Pt4 1.0 4 1
78 {} {0.91418974146 0.414963551476 0.000233052291138} Pt5 1.0 5 1
78 {} {0.914081157879 0.165169641446 -0.000111098809892} Pt6 1.0 6 1
78 {} {0.66427768373 0.414911086259 -0.000224288007553} Pt7 1.0 7 1
78 {} {0.164130817206 0.165210282569 0.000313151122461} Pt8 1.0 8 1
78 {} {0.91386344719 0.915218039376 -0.000352589687036} Pt9 1.0 9 1
78 {} {0.913942980139 0.665015715142 -2.26276880375e-05} Pt10 1.0 10 1
78 {} {0.66410153688 0.914964304094 -0.000239137113932} Pt11 1.0 11 1
78 {} {0.163968544071 0.665130125531 -0.00019434432075} Pt12 1.0 12 1
78 {} {0.664310791592 0.164823276555 -0.000160827501498} Pt13 1.0 13 1
78 {} {0.41418494239 0.414842024238 -0.000203651670123} Pt14 1.0 14 1
78 {} {0.414099414304 0.164862212238 0.000163016974524} Pt15 1.0 15 1
78 {} {0.164024387338 0.414858709598 0.000230371686275} Pt16 1.0 16 1
78 {} {0.747661630138 0.74801416668 0.078829960378} Pt17 1.0 17 1
78 {} {0.747820519789 0.498220068197 0.0788743850165} Pt18 1.0 18 1
78 {} {0.497767624686 0.748132864106 0.0789264595406} Pt19 1.0 19 1
78 {} {-0.00191752676936 0.497990456053 0.0794064246789} Pt20 1.0 20 1
78 {} {0.497593758608 -0.00192296410629 0.0788769402443} Pt21 1.0 21 1
78 {} {0.247605450055 0.248690261841 0.0796521957677} Pt22 1.0 22 1
78 {} {0.247831352377 -0.00157921886249 0.0787724087038} Pt23 1.0 23 1
78 {} {-0.00154888947048 0.248842336032 0.0794048695602} Pt24 1.0 24 1
78 {} {0.497799010384 0.498050833017 0.078523146684} Pt25 1.0 25 1
78 {} {0.247597048274 0.748429149467 0.078505069848} Pt26 1.0 26 1
78 {} {0.247595692888 0.498108881247 0.0788357198233} Pt27 1.0 27 1
78 {} {-0.0023655697536 0.747978692428 0.0785836461818} Pt28 1.0 28 1
78 {} {0.747912852248 0.248274102061 0.0788125324997} Pt29 1.0 29 1
78 {} {0.747457825402 -0.00157051525319 0.0787684776746} Pt30 1.0 30 1
78 {} {0.497088154364 0.248366321369 0.0788381030517} Pt31 1.0 31 1
78 {} {-0.00247864179827 -0.00111891798445 0.078562397394} Pt32 1.0 32 1
78 {} {0.329973321047 0.331871366449 0.157150439485} Pt33 1.0 33 1
78 {} {0.0811715878239 0.581422006339 0.156937651101} Pt34 1.0 34 1
78 {} {0.0821311007746 0.332302008423 0.158397193198} Pt35 1.0 35 1
78 {} {0.830990353834 0.581186727642 0.156819264606} Pt36 1.0 36 1
78 {} {0.58099714667 0.0816284443069 0.156623545362} Pt37 1.0 37 1
78 {} {0.581367721458 0.831304835004 0.156623382351} Pt38 1.0 38 1
78 {} {0.33112425814 0.0810120121798 0.156938010551} Pt39 1.0 39 1
78 {} {0.831123931362 0.831937001862 0.156257785593} Pt40 1.0 40 1
78 {} {0.581631007207 0.580756141687 0.156553722445} Pt41 1.0 41 1
78 {} {0.58184167531 0.330626211491 0.156033995611} Pt42 1.0 42 1
78 {} {0.331254729443 0.58220911032 0.155867456326} Pt43 1.0 43 1
78 {} {0.832170091203 0.330875226473 0.156604031589} Pt44 1.0 44 1
78 {} {0.330730571038 0.831935018104 0.156352828379} Pt45 1.0 45 1
78 {} {0.0811240557483 0.0821076210259 0.156677501593} Pt46 1.0 46 1
78 {} {0.0802736847152 0.832794805059 0.155820269378} Pt47 1.0 47 1
78 {} {0.831291487171 0.0817260361554 0.15663673305} Pt48 1.0 48 1
78 {} {0.414613566355 0.414518054729 0.233383527514} Pt49 1.0 49 1
78 {} {0.415312424304 0.162670790378 0.235843087364} Pt50 1.0 50 1
78 {} {0.161442170041 0.415696499264 0.238087942181} Pt51 1.0 51 1
78 {} {0.665056139328 0.163856795932 0.236001894264} Pt52 1.0 52 1
78 {} {0.163769270027 0.667845688811 0.234343712482} Pt53 1.0 53 1
78 {} {0.914255910401 0.915206174156 0.235700680543} Pt54 1.0 54 1
78 {} {0.911951061347 0.666904455769 0.235377266045} Pt55 1.0 55 1
78 {} {0.664454249918 0.914560268211 0.235835637531} Pt56 1.0 56 1
78 {} {0.164721992445 0.162982912305 0.236453047539} Pt57 1.0 57 1
78 {} {0.912465207024 0.414768990045 0.236341497512} Pt58 1.0 58 1
78 {} {0.914598263165 0.164319821792 0.236040917826} Pt59 1.0 59 1
78 {} {0.665415113667 0.414341182845 0.235576198646} Pt60 1.0 60 1
78 {} {0.414786104003 0.914157420111 0.235955926477} Pt61 1.0 61 1
78 {} {0.415188957917 0.665520362909 0.235554918552} Pt62 1.0 62 1
78 {} {0.164678417354 0.91484592994 0.235605139799} Pt63 1.0 63 1
78 {} {0.664186643315 0.664699503457 0.236001330332} Pt64 1.0 64 1
1 {} {0.514365516499 0.365022887489 0.318113204163} H1 1.0 65 1
1 {} {0.422076769673 0.525983155126 0.314152637915} H2 1.0 66 1
1 {} {0.251253716356 0.453786114265 0.320972025053} H3 1.0 67 1
1 {} {0.0912067778892 0.560299935308 0.318556795072} H4 1.0 68 1
8 {} {0.419280995744 0.441788732679 0.323791821742} O1 1.0 69 1
8 {} {0.159156893575 0.460026576518 0.317899017883} O2 1.0 70 1
8 {} {0.563737391488 0.448347388627 0.404536593318} O3 1.0 71 1
8 {} {0.304708103014 0.578237825971 0.415242362772} O4 1.0 72 1
16 {} {0.435305593033 0.447005806793 0.413302397058} 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} {11.086899697 11.086899697 29.0524106061 90 90 60.0000006061} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.086899697 0 0} {5.54344974693 9.60153684545 0} {0 0 29.0524106061}} {{0.0901965407219 0 0} {-0.0520749957936 0.104149993495 0} {0 0 0.034420551656}}
@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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