#MD System 2.0

@Title neb3_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 {} {0.666697437818 0.666700469078 -0.000111377144344} Pt1 1.0 1 1
78 {} {0.41670309967 0.916694371264 -0.000111456550464} Pt2 1.0 2 1
78 {} {0.416706048524 0.666698268821 -0.000107652598778} Pt3 1.0 3 1
78 {} {0.166705122932 0.916694472213 -0.000119234837612} Pt4 1.0 4 1
78 {} {0.916686704037 0.416686994487 -0.000120943005199} Pt5 1.0 5 1
78 {} {0.916677338248 0.166670775737 -0.000127429640637} Pt6 1.0 6 1
78 {} {0.666698837687 0.416697615209 -0.000121035653059} Pt7 1.0 7 1
78 {} {0.16669552785 0.166681279097 -0.000120515920274} Pt8 1.0 8 1
78 {} {0.916685324291 0.91673448204 -0.00012036880654} Pt9 1.0 9 1
78 {} {0.916685339551 0.666728246406 -0.000116830190673} Pt10 1.0 10 1
78 {} {0.666702713347 0.916699846583 -0.000122215033684} Pt11 1.0 11 1
78 {} {0.166697238351 0.666719363162 -0.000110387094151} Pt12 1.0 12 1
78 {} {0.666741879297 0.166678237823 -0.000124328277782} Pt13 1.0 13 1
78 {} {0.416727646343 0.416691933396 -0.000112033054275} Pt14 1.0 14 1
78 {} {0.416732660149 0.166680963293 -0.000117642278552} Pt15 1.0 15 1
78 {} {0.166705725701 0.416699134892 -0.000128385930956} Pt16 1.0 16 1
78 {} {0.750037946296 0.749985985416 0.0780071145088} Pt17 1.0 17 1
78 {} {0.750035764391 0.500049105587 0.0780045107428} Pt18 1.0 18 1
78 {} {0.500042211608 0.750009976988 0.0780293324608} Pt19 1.0 19 1
78 {} {0.000144285056568 0.499947440956 0.0780628582314} Pt20 1.0 20 1
78 {} {0.500013784981 1.45036782565e-05 0.0780035533558} Pt21 1.0 21 1
78 {} {0.249958155994 0.250114408 0.0780515184829} Pt22 1.0 22 1
78 {} {0.250061183117 1.95410448594e-05 0.0779998628274} Pt23 1.0 23 1
78 {} {0.000110751700711 0.250085449301 0.0780301829899} Pt24 1.0 24 1
78 {} {0.500025811836 0.500060132911 0.0780037308796} Pt25 1.0 25 1
78 {} {0.250065881517 0.750013672374 0.0780046649477} Pt26 1.0 26 1
78 {} {0.249975842158 0.499964693813 0.0780508232852} Pt27 1.0 27 1
78 {} {9.40690434059e-05 0.749898186395 0.0780235936209} Pt28 1.0 28 1
78 {} {0.750087135542 0.249961718684 0.0780017244434} Pt29 1.0 29 1
78 {} {0.750054313694 4.71868155776e-05 0.0780049146029} Pt30 1.0 30 1
78 {} {0.499932528549 0.250060358875 0.0780183030152} Pt31 1.0 31 1
78 {} {2.96660786159e-06 4.59636188009e-05 0.0780017544974} Pt32 1.0 32 1
78 {} {0.332619213244 0.33310385731 0.156081486877} Pt33 1.0 33 1
78 {} {0.0842248588399 0.582032050794 0.156287166457} Pt34 1.0 34 1
78 {} {0.0844790832093 0.333491665135 0.156554868791} Pt35 1.0 35 1
78 {} {0.833646536973 0.582920947954 0.155660686201} Pt36 1.0 36 1
78 {} {0.584126095221 0.0829542653938 0.155439924342} Pt37 1.0 37 1
78 {} {0.584039534668 0.832806105445 0.155586278123} Pt38 1.0 38 1
78 {} {0.333971513926 0.0824024037787 0.155573360218} Pt39 1.0 39 1
78 {} {0.834065895598 0.832908519274 0.155413327146} Pt40 1.0 40 1
78 {} {0.583913080531 0.582553106186 0.155707075033} Pt41 1.0 41 1
78 {} {0.584562596203 0.332167392168 0.155233271128} Pt42 1.0 42 1
78 {} {0.333824601758 0.58326117202 0.155461504742} Pt43 1.0 43 1
78 {} {0.834208745764 0.332574127803 0.155429840027} Pt44 1.0 44 1
78 {} {0.333708897334 0.832783499067 0.155637199555} Pt45 1.0 45 1
78 {} {0.0835093564447 0.0830535480841 0.15541265602} Pt46 1.0 46 1
78 {} {0.0833100273296 0.833204335539 0.155340259145} Pt47 1.0 47 1
78 {} {0.833896318404 0.0827628185001 0.155805829532} Pt48 1.0 48 1
78 {} {0.420005984147 0.415169859189 0.233460600416} Pt49 1.0 49 1
78 {} {0.419738787455 0.16300228705 0.234502441824} Pt50 1.0 50 1
78 {} {0.16791812916 0.414665616662 0.236927395647} Pt51 1.0 51 1
78 {} {0.66822473748 0.16506297016 0.235206797006} Pt52 1.0 52 1
78 {} {0.167733346054 0.667468403878 0.234453701546} Pt53 1.0 53 1
78 {} {0.917598842792 0.915594809398 0.234976418086} Pt54 1.0 54 1
78 {} {0.915843749003 0.667069062337 0.234735000727} Pt55 1.0 55 1
78 {} {0.667969317522 0.91524113136 0.234876934382} Pt56 1.0 56 1
78 {} {0.167980061189 0.16312639391 0.234586203355} Pt57 1.0 57 1
78 {} {0.915586136988 0.415648870108 0.234730804939} Pt58 1.0 58 1
78 {} {0.917594145332 0.165331745392 0.234956893517} Pt59 1.0 59 1
78 {} {0.668049552175 0.415352268643 0.235037500809} Pt60 1.0 60 1
78 {} {0.418085089684 0.914688812279 0.234917601103} Pt61 1.0 61 1
78 {} {0.417974640836 0.665629364366 0.235334907421} Pt62 1.0 62 1
78 {} {0.167718111788 0.915295192545 0.234856789979} Pt63 1.0 63 1
78 {} {0.66724875398 0.665609810104 0.235005744392} Pt64 1.0 64 1
1 {} {0.474664759251 0.352291465938 0.330952126911} H1 1.0 65 1
1 {} {0.395891610552 0.509399743743 0.318386516077} H2 1.0 66 1
1 {} {0.251605340582 0.431003996206 0.323278837773} H3 1.0 67 1
1 {} {0.0860254013877 0.510448999168 0.3208541882} H4 1.0 68 1
8 {} {0.390216778089 0.440754011283 0.337959626828} O1 1.0 69 1
8 {} {0.169590236736 0.42163911975 0.313816303824} O2 1.0 70 1
8 {} {0.531783081325 0.465699354877 0.40377059304} O3 1.0 71 1
8 {} {0.282146171614 0.596465179608 0.430974929192} O4 1.0 72 1
16 {} {0.398973798376 0.472246353939 0.410191174066} 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} {11.0868999916 11.0868999916 29.0524100168 90 90 60.0000000168} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868999916 0 0} {5.54344999297 9.60153704356 0} {0 0 29.0524100168}} {{0.0901965383252 0 0} {-0.0520749956467 0.104149991347 0} {0 0 0.0344205523542}}
@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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