#MD System 2.0

@Title neb1_max1_image03

@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 {} {0.665056878199 0.66574279465 -8.29552615967e-05} Pt1 1.0 1 1
78 {} {0.415196417594 0.915608024186 -0.000148545662047} Pt2 1.0 2 1
78 {} {0.415186439199 0.665777568798 -0.000111965971681} Pt3 1.0 3 1
78 {} {0.165092402691 0.915791786156 -0.000242435699551} Pt4 1.0 4 1
78 {} {0.915184965992 0.41565260418 0.000110092105956} Pt5 1.0 5 1
78 {} {0.915117417637 0.1657743034 -9.96844150514e-05} Pt6 1.0 6 1
78 {} {0.665241533331 0.415622461874 -0.00016637884157} Pt7 1.0 7 1
78 {} {0.165151886599 0.165799862347 0.000158048821328} Pt8 1.0 8 1
78 {} {0.914987296432 0.915814787951 -0.000242569691758} Pt9 1.0 9 1
78 {} {0.915038388492 0.665689071514 -4.16671304744e-05} Pt10 1.0 10 1
78 {} {0.665135208862 0.915656662849 -0.00017563967446} Pt11 1.0 11 1
78 {} {0.165053340205 0.665758881713 -0.000142216773339} Pt12 1.0 12 1
78 {} {0.665269818163 0.165565808292 -0.000128574444766} Pt13 1.0 13 1
78 {} {0.415191127784 0.415578886841 -0.000149125093227} Pt14 1.0 14 1
78 {} {0.415138137446 0.165591296726 6.85189208258e-05} Pt15 1.0 15 1
78 {} {0.165088438308 0.415591305569 0.000106264957662} Pt16 1.0 16 1
78 {} {0.748608352703 0.748801934481 0.0784759592943} Pt17 1.0 17 1
78 {} {0.748703790005 0.498939020488 0.078504268561} Pt18 1.0 18 1
78 {} {0.498672859874 0.7488767385 0.0785448267567} Pt19 1.0 19 1
78 {} {-0.00111660694144 0.498777994673 0.0788380805658} Pt20 1.0 20 1
78 {} {0.498561362151 -0.00115297157463 0.0785038006562} Pt21 1.0 21 1
78 {} {0.248552959303 0.249236980441 0.078983206911} Pt22 1.0 22 1
78 {} {0.248715355412 -0.000945691404897 0.0784403671453} Pt23 1.0 23 1
78 {} {-0.000898980832468 0.249325138964 0.0788286314433} Pt24 1.0 24 1
78 {} {0.498685875632 0.498839811491 0.0782950400501} Pt25 1.0 25 1
78 {} {0.248571758615 0.749058625676 0.0782842723388} Pt26 1.0 26 1
78 {} {0.24855686876 0.498853692153 0.0784924958944} Pt27 1.0 27 1
78 {} {-0.00139638409401 0.748759182172 0.078333353028} Pt28 1.0 28 1
78 {} {0.748768691254 0.248956037912 0.0784681606566} Pt29 1.0 29 1
78 {} {0.748486353648 -0.000934022827867 0.0784416273615} Pt30 1.0 30 1
78 {} {0.498233581976 0.249031404671 0.0784859635649} Pt31 1.0 31 1
78 {} {-0.0014824233222 -0.000662487397128 0.0783155874198} Pt32 1.0 32 1
78 {} {0.331025736904 0.332349440619 0.156739718294} Pt33 1.0 33 1
78 {} {0.0823846289422 0.5816702142 0.156690398783} Pt34 1.0 34 1
78 {} {0.0830678834509 0.332771343408 0.157681608043} Pt35 1.0 35 1
78 {} {0.832043213317 0.581876306425 0.156367989482} Pt36 1.0 36 1
78 {} {0.58224379915 0.0821495719523 0.156160742929} Pt37 1.0 37 1
78 {} {0.582434456377 0.831893503633 0.156220098589} Pt38 1.0 38 1
78 {} {0.332263216386 0.0815528671105 0.15640433023} Pt39 1.0 39 1
78 {} {0.832293765731 0.832321550081 0.155928215905} Pt40 1.0 40 1
78 {} {0.58254099801 0.581461097423 0.156228865175} Pt41 1.0 41 1
78 {} {0.582937765831 0.331226194574 0.155721505009} Pt42 1.0 42 1
78 {} {0.332278437664 0.582636770679 0.155713320858} Pt43 1.0 43 1
78 {} {0.832985494843 0.331546005037 0.156146004218} Pt44 1.0 44 1
78 {} {0.331918557787 0.832263113185 0.156079914156} Pt45 1.0 45 1
78 {} {0.0820779023248 0.082480369707 0.156182421718} Pt46 1.0 46 1
78 {} {0.081480507439 0.832959407715 0.155635646005} Pt47 1.0 47 1
78 {} {0.832330478619 0.0821316025782 0.156316066066} Pt48 1.0 48 1
78 {} {0.416800584211 0.414753625034 0.23337782098} Pt49 1.0 49 1
78 {} {0.417080567438 0.162797269544 0.235311164148} Pt50 1.0 50 1
78 {} {0.164018665012 0.415277197083 0.237653264251} Pt51 1.0 51 1
78 {} {0.666318816589 0.164326763577 0.235691866054} Pt52 1.0 52 1
78 {} {0.165350651117 0.667690790348 0.234383858261} Pt53 1.0 53 1
78 {} {0.915591692525 0.915353696399 0.235416549808} Pt54 1.0 54 1
78 {} {0.91350077048 0.666971842538 0.235122975916} Pt55 1.0 55 1
78 {} {0.66585643562 0.914822057707 0.235457408492} Pt56 1.0 56 1
78 {} {0.166024707164 0.163035784071 0.235715392911} Pt57 1.0 57 1
78 {} {0.913709199972 0.415111613914 0.235704820037} Pt58 1.0 58 1
78 {} {0.915802037574 0.16471425533 0.23561426609} Pt59 1.0 59 1
78 {} {0.666473562561 0.414729300188 0.235368166035} Pt60 1.0 60 1
78 {} {0.416102965234 0.914363422499 0.235547653215} Pt61 1.0 61 1
78 {} {0.416301812238 0.665556429648 0.235472172965} Pt62 1.0 62 1
78 {} {0.165892113749 0.915023002027 0.235311637884} Pt63 1.0 63 1
78 {} {0.665414343166 0.665051331106 0.23560987063} Pt64 1.0 64 1
1 {} {0.498557789232 0.36001113717 0.323183251099} H1 1.0 65 1
1 {} {0.411723610231 0.519654102069 0.315811686912} H2 1.0 66 1
1 {} {0.251667012399 0.444741844775 0.321878911503} H3 1.0 67 1
1 {} {0.0887293967423 0.541013915315 0.319505130759} H4 1.0 68 1
8 {} {0.407581366369 0.441228042173 0.329887788583} O1 1.0 69 1
8 {} {0.163392572937 0.444358334814 0.316227410658} O2 1.0 70 1
8 {} {0.550995582301 0.455099290824 0.404249638645} O3 1.0 71 1
8 {} {0.294617133934 0.586349763888 0.421493536186} O4 1.0 72 1
16 {} {0.422000842784 0.456217752582 0.411621479101} 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} {11.0868998182 11.0868998182 29.0524103636 90 90 60.0000003637} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868998182 0 0} {5.54344984816 9.60153692696 0} {0 0 29.0524103636}} {{0.0901965397359 0 0} {-0.0520749957332 0.104149992611 0} {0 0 0.0344205519434}}
@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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