#MD System 2.0

@Title neb1_max2_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 {} {0.660977964165 0.663050331258 0.000579370190898} Pt1 1.0 1 1
78 {} {0.411118478196 0.913026323742 0.000462891060484} Pt2 1.0 2 1
78 {} {0.41105668342 0.66310707729 0.000418910919311} Pt3 1.0 3 1
78 {} {0.160858547267 0.913132930386 0.000649334084587} Pt4 1.0 4 1
78 {} {0.911091330514 0.412845439714 0.000612513906783} Pt5 1.0 5 1
78 {} {0.911327614567 0.162681071074 0.000936115651398} Pt6 1.0 6 1
78 {} {0.661230150687 0.412819335267 0.000565207278159} Pt7 1.0 7 1
78 {} {0.161155213094 0.163148566954 0.000771506878675} Pt8 1.0 8 1
78 {} {0.910971524692 0.913012833324 0.000818578780768} Pt9 1.0 9 1
78 {} {0.910701229059 0.66313935445 0.00048499176391} Pt10 1.0 10 1
78 {} {0.661022861554 0.912845884014 0.000720026878508} Pt11 1.0 11 1
78 {} {0.160860991876 0.663092013263 0.000359116782121} Pt12 1.0 12 1
78 {} {0.661211076671 0.162604267041 0.000809832027882} Pt13 1.0 13 1
78 {} {0.411210200824 0.412760319541 0.000472615874306} Pt14 1.0 14 1
78 {} {0.411143357532 0.162801467466 0.000941055294913} Pt15 1.0 15 1
78 {} {0.161082432206 0.412826554571 0.000580267897115} Pt16 1.0 16 1
78 {} {0.744596746704 0.745913229678 0.0797322906547} Pt17 1.0 17 1
78 {} {0.744998220966 0.49572143569 0.0794958061059} Pt18 1.0 18 1
78 {} {0.494650846506 0.746309598821 0.0794456387101} Pt19 1.0 19 1
78 {} {-0.00525013561453 0.495936720557 0.0794862206392} Pt20 1.0 20 1
78 {} {0.49475161645 -0.00405364352095 0.0798938691865} Pt21 1.0 21 1
78 {} {0.245119661503 0.24654093863 0.0801371291499} Pt22 1.0 22 1
78 {} {0.244624757253 -0.00329086720629 0.0795152107637} Pt23 1.0 23 1
78 {} {-0.00467916149838 0.246048398702 0.0799213371403} Pt24 1.0 24 1
78 {} {0.49478938265 0.495861313612 0.0792378813024} Pt25 1.0 25 1
78 {} {0.244515429855 0.746059446864 0.0792571010883} Pt26 1.0 26 1
78 {} {0.244769879704 0.495834525566 0.0793138853018} Pt27 1.0 27 1
78 {} {-0.00542922113587 0.745799003284 0.0795030227147} Pt28 1.0 28 1
78 {} {0.744884496011 0.245678989688 0.0797093169914} Pt29 1.0 29 1
78 {} {0.744508295176 -0.00408170551705 0.079953317473} Pt30 1.0 30 1
78 {} {0.494611232641 0.246084613048 0.0798576034667} Pt31 1.0 31 1
78 {} {-0.00519487797493 -0.00418830007925 0.0800360347727} Pt32 1.0 32 1
78 {} {0.328839364377 0.32942738798 0.157962133408} Pt33 1.0 33 1
78 {} {0.0779323618276 0.578832995256 0.156736213246} Pt34 1.0 34 1
78 {} {0.0786649595387 0.32899990884 0.157769527938} Pt35 1.0 35 1
78 {} {0.828178561345 0.578508671737 0.157194934463} Pt36 1.0 36 1
78 {} {0.578065560452 0.0791019825291 0.157823034979} Pt37 1.0 37 1
78 {} {0.578011339396 0.829307649026 0.157519392613} Pt38 1.0 38 1
78 {} {0.327987377951 0.079563938699 0.157706993467} Pt39 1.0 39 1
78 {} {0.827900417555 0.829612629649 0.157397004968} Pt40 1.0 40 1
78 {} {0.578877895403 0.578935545062 0.156709345582} Pt41 1.0 41 1
78 {} {0.578814440507 0.328637017628 0.157011759691} Pt42 1.0 42 1
78 {} {0.328519968846 0.57923467673 0.156339132987} Pt43 1.0 43 1
78 {} {0.829471916317 0.327903660442 0.157170478506} Pt44 1.0 44 1
78 {} {0.327026307928 0.83114099006 0.156578508702} Pt45 1.0 45 1
78 {} {0.0781252903949 0.0794177788688 0.157730617} Pt46 1.0 46 1
78 {} {0.077934688008 0.829536908125 0.157231120851} Pt47 1.0 47 1
78 {} {0.828274380011 0.0790642302621 0.157766498771} Pt48 1.0 48 1
78 {} {0.411556196861 0.411984709203 0.235439911646} Pt49 1.0 49 1
78 {} {0.411707187209 0.161142551036 0.237087724082} Pt50 1.0 50 1
78 {} {0.159597463346 0.412774593794 0.236307966063} Pt51 1.0 51 1
78 {} {0.66206978439 0.161701869105 0.236789925381} Pt52 1.0 52 1
78 {} {0.160666633979 0.664140098751 0.234553060666} Pt53 1.0 53 1
78 {} {0.911109166675 0.912491602487 0.236979574674} Pt54 1.0 54 1
78 {} {0.909689523089 0.663234891516 0.235618524455} Pt55 1.0 55 1
78 {} {0.661254433789 0.912502113993 0.236947497625} Pt56 1.0 56 1
78 {} {0.161416030423 0.161825979703 0.237028952524} Pt57 1.0 57 1
78 {} {0.911171833069 0.412158181382 0.236622441993} Pt58 1.0 58 1
78 {} {0.911696494314 0.161893531073 0.237004360237} Pt59 1.0 59 1
78 {} {0.66417866075 0.411853074398 0.235210253559} Pt60 1.0 60 1
78 {} {0.411360525818 0.91294403268 0.236665827918} Pt61 1.0 61 1
78 {} {0.411906385009 0.666425684495 0.233978255148} Pt62 1.0 62 1
78 {} {0.161478060829 0.912901260397 0.236664763565} Pt63 1.0 63 1
78 {} {0.661606825315 0.662565925837 0.236528234595} Pt64 1.0 64 1
1 {} {0.53541230293 0.411427866018 0.319579812078} H1 1.0 65 1
1 {} {0.451479676772 0.560996784262 0.301664614912} H2 1.0 66 1
1 {} {0.250144472534 0.505690041475 0.327120686608} H3 1.0 67 1
1 {} {0.103672926212 0.635356307078 0.326014776003} H4 1.0 68 1
8 {} {0.439094646447 0.483082101611 0.313122743076} O1 1.0 69 1
8 {} {0.152114236573 0.534409359035 0.322116869263} O2 1.0 70 1
8 {} {0.598534332097 0.377761807002 0.384659387813} O3 1.0 71 1
8 {} {0.339808525659 0.508517552664 0.397826392672} O4 1.0 72 1
16 {} {0.477526135448 0.406244085404 0.412924144619} 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} {11.0868991818 11.0868991818 29.0524116363 90 90 60.0000016363} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868991818 0 0} {5.54344931669 9.60153649895 0} {0 0 29.0524116363}} {{0.0901965449133 0 0} {-0.0520749960511 0.104149997254 0} {0 0 0.0344205504355}}
@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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