#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 {} {0.660953856166 0.663100217617 0.00060798700531} Pt1 1.0 1 1
78 {} {0.411154468617 0.913038033176 0.000462816460765} Pt2 1.0 2 1
78 {} {0.411083104602 0.663126370733 0.000482811281571} Pt3 1.0 3 1
78 {} {0.16086687036 0.913158348142 0.000676633025347} Pt4 1.0 4 1
78 {} {0.911038374317 0.412903905832 0.000647563615737} Pt5 1.0 5 1
78 {} {0.911301401322 0.162740580996 0.000950926635039} Pt6 1.0 6 1
78 {} {0.661222375254 0.412872206513 0.000620250458439} Pt7 1.0 7 1
78 {} {0.161180817991 0.163167577156 0.000791559358545} Pt8 1.0 8 1
78 {} {0.910936807871 0.913044954593 0.000831309128879} Pt9 1.0 9 1
78 {} {0.910678019321 0.663176025908 0.000488377996071} Pt10 1.0 10 1
78 {} {0.660989199729 0.912892555771 0.000698511865064} Pt11 1.0 11 1
78 {} {0.160859678344 0.663108555838 0.00037748656001} Pt12 1.0 12 1
78 {} {0.661194012919 0.162637052057 0.000824131511116} Pt13 1.0 13 1
78 {} {0.411241476667 0.412772996485 0.000523609351013} Pt14 1.0 14 1
78 {} {0.41114378946 0.162844054001 0.000945246593691} Pt15 1.0 15 1
78 {} {0.161100825663 0.412817452605 0.000609554118542} Pt16 1.0 16 1
78 {} {0.744579760112 0.745935687019 0.0797694905801} Pt17 1.0 17 1
78 {} {0.745015429486 0.495715901286 0.0795879396282} Pt18 1.0 18 1
78 {} {0.494655960858 0.746316906756 0.0795297021457} Pt19 1.0 19 1
78 {} {-0.00529311174068 0.495949693873 0.0795138847794} Pt20 1.0 20 1
78 {} {0.494777802486 -0.00411289410207 0.079929439876} Pt21 1.0 21 1
78 {} {0.245141591892 0.2464730553 0.080148865763} Pt22 1.0 22 1
78 {} {0.244685952765 -0.00332656064629 0.0795580386062} Pt23 1.0 23 1
78 {} {-0.00465439385231 0.246008111985 0.079957791984} Pt24 1.0 24 1
78 {} {0.494850770881 0.495863849725 0.0793069915475} Pt25 1.0 25 1
78 {} {0.244464643911 0.746123572558 0.0793137455115} Pt26 1.0 26 1
78 {} {0.244750427817 0.495834325449 0.0793496819822} Pt27 1.0 27 1
78 {} {-0.00543442176163 0.745827978467 0.0795337824426} Pt28 1.0 28 1
78 {} {0.744996792956 0.245604482229 0.0797527903329} Pt29 1.0 29 1
78 {} {0.744504621845 -0.00407176921074 0.0799809502368} Pt30 1.0 30 1
78 {} {0.494666768142 0.245992868017 0.0798967964037} Pt31 1.0 31 1
78 {} {-0.00517633110675 -0.00419527185762 0.0800804739574} Pt32 1.0 32 1
78 {} {0.328631768255 0.329251044402 0.15782172349} Pt33 1.0 33 1
78 {} {0.0779539393556 0.578836433271 0.156742237507} Pt34 1.0 34 1
78 {} {0.0786218893122 0.328973500835 0.157803614054} Pt35 1.0 35 1
78 {} {0.828160729838 0.578491939331 0.157270659739} Pt36 1.0 36 1
78 {} {0.578054536822 0.0790665347858 0.157859283089} Pt37 1.0 37 1
78 {} {0.578034455919 0.829222523263 0.157604779424} Pt38 1.0 38 1
78 {} {0.328010024961 0.0795150703443 0.157775516905} Pt39 1.0 39 1
78 {} {0.82789414694 0.829603774421 0.157429385004} Pt40 1.0 40 1
78 {} {0.578939357793 0.578911969643 0.156817905648} Pt41 1.0 41 1
78 {} {0.579016672597 0.328600228928 0.157047111463} Pt42 1.0 42 1
78 {} {0.328545286001 0.57925695395 0.156400546049} Pt43 1.0 43 1
78 {} {0.82954777791 0.327829878404 0.157285920901} Pt44 1.0 44 1
78 {} {0.327037928831 0.831164663403 0.156685319186} Pt45 1.0 45 1
78 {} {0.0781810526865 0.0793780421343 0.157797978788} Pt46 1.0 46 1
78 {} {0.0779318483424 0.829522091464 0.157317484089} Pt47 1.0 47 1
78 {} {0.828380329009 0.0789635303859 0.157823008663} Pt48 1.0 48 1
78 {} {0.41171328325 0.412018148509 0.235385080775} Pt49 1.0 49 1
78 {} {0.411673509768 0.161224168939 0.237116747098} Pt50 1.0 50 1
78 {} {0.15960705415 0.412725683872 0.236295194605} Pt51 1.0 51 1
78 {} {0.661992264054 0.161743202108 0.236805559717} Pt52 1.0 52 1
78 {} {0.160980429602 0.663873696081 0.234613157037} Pt53 1.0 53 1
78 {} {0.911141625017 0.912433030885 0.237014592643} Pt54 1.0 54 1
78 {} {0.909701404348 0.663230879919 0.235605509798} Pt55 1.0 55 1
78 {} {0.661290953231 0.912413839652 0.236989872943} Pt56 1.0 56 1
78 {} {0.161379109613 0.161771670192 0.237099719482} Pt57 1.0 57 1
78 {} {0.911155636444 0.412091743692 0.236700115618} Pt58 1.0 58 1
78 {} {0.9116884871 0.16184524036 0.237098504458} Pt59 1.0 59 1
78 {} {0.663767095372 0.411893962964 0.235387232329} Pt60 1.0 60 1
78 {} {0.411364190125 0.912933995961 0.236739418696} Pt61 1.0 61 1
78 {} {0.411970677554 0.665556071923 0.234305666535} Pt62 1.0 62 1
78 {} {0.16152324759 0.912871704659 0.236723427212} Pt63 1.0 63 1
78 {} {0.661617962005 0.662576254847 0.236631706915} Pt64 1.0 64 1
1 {} {0.537372147459 0.408537022312 0.319322813035} H1 1.0 65 1
1 {} {0.453063522198 0.558762179733 0.302400098261} H2 1.0 66 1
1 {} {0.25021610382 0.503983116443 0.326846427138} H3 1.0 67 1
1 {} {0.10476772187 0.634545331217 0.325623627102} H4 1.0 68 1
8 {} {0.441716498281 0.48268391374 0.315955137687} O1 1.0 69 1
8 {} {0.152097673082 0.533705256866 0.321823059258} O2 1.0 70 1
8 {} {0.597499283471 0.383322993555 0.382714511563} O3 1.0 71 1
8 {} {0.335572675068 0.513696377649 0.397604638174} O4 1.0 72 1
16 {} {0.4748724701 0.40595095198 0.409747965065} 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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