#MD System 2.0

@Title neb2_max2_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 {} {0.66084351063 0.662972197998 0.000656285142711} Pt1 1.0 1 1
78 {} {0.41104424091 0.913043277625 0.000570922072531} Pt2 1.0 2 1
78 {} {0.410983607956 0.663077345667 0.000621355302754} Pt3 1.0 3 1
78 {} {0.160828521716 0.913063996928 0.000899827189852} Pt4 1.0 4 1
78 {} {0.910834564042 0.412891211647 0.00069878788964} Pt5 1.0 5 1
78 {} {0.911133079335 0.162724493147 0.00105168795944} Pt6 1.0 6 1
78 {} {0.661047573278 0.412880515214 0.000732534900633} Pt7 1.0 7 1
78 {} {0.16098622184 0.163008580963 0.000667269110124} Pt8 1.0 8 1
78 {} {0.910918442283 0.913008424437 0.00109667215998} Pt9 1.0 9 1
78 {} {0.910645605752 0.663148201175 0.000570387912381} Pt10 1.0 10 1
78 {} {0.660812501341 0.912980480841 0.000820483930147} Pt11 1.0 11 1
78 {} {0.160887603806 0.663045837365 0.000539942735736} Pt12 1.0 12 1
78 {} {0.661026342234 0.162762182442 0.000903874184367} Pt13 1.0 13 1
78 {} {0.411134606331 0.412830678291 0.000674074084465} Pt14 1.0 14 1
78 {} {0.411075885804 0.162778769095 0.000823966917238} Pt15 1.0 15 1
78 {} {0.160965935007 0.41287010503 0.000493564568751} Pt16 1.0 16 1
78 {} {0.744434307388 0.745779424217 0.0797310597994} Pt17 1.0 17 1
78 {} {0.74466432491 0.495479780841 0.0797319152776} Pt18 1.0 18 1
78 {} {0.494419797132 0.746121567035 0.0796141237698} Pt19 1.0 19 1
78 {} {-0.00548442947753 0.495747627731 0.0794032743273} Pt20 1.0 20 1
78 {} {0.494548765794 -0.00423524900376 0.0799477731304} Pt21 1.0 21 1
78 {} {0.244660975215 0.245873635709 0.0797005825956} Pt22 1.0 22 1
78 {} {0.244569849907 -0.00383584963276 0.0796595562361} Pt23 1.0 23 1
78 {} {-0.00501732852599 0.245521482345 0.0798936426901} Pt24 1.0 24 1
78 {} {0.494490884799 0.495822793259 0.0795765482303} Pt25 1.0 25 1
78 {} {0.244370392178 0.745788972719 0.0796706503809} Pt26 1.0 26 1
78 {} {0.244490885823 0.49569756733 0.0793788375318} Pt27 1.0 27 1
78 {} {-0.00534475927527 0.745578504197 0.0797644216973} Pt28 1.0 28 1
78 {} {0.744910883933 0.245365086732 0.0799064251999} Pt29 1.0 29 1
78 {} {0.744481582223 -0.00430268545044 0.080069218222} Pt30 1.0 30 1
78 {} {0.494576739645 0.245661468814 0.0798348757706} Pt31 1.0 31 1
78 {} {-0.00502314366499 -0.00495578483197 0.0803635042755} Pt32 1.0 32 1
78 {} {0.328373248356 0.328232884718 0.157229056966} Pt33 1.0 33 1
78 {} {0.0778630364739 0.578301307733 0.156770998769} Pt34 1.0 34 1
78 {} {0.0777852070823 0.328263381304 0.157322328268} Pt35 1.0 35 1
78 {} {0.827888978531 0.578077403543 0.157169577429} Pt36 1.0 36 1
78 {} {0.578141766009 0.0787529392347 0.157796689908} Pt37 1.0 37 1
78 {} {0.57802725136 0.828631599464 0.157587877412} Pt38 1.0 38 1
78 {} {0.327854220234 0.0788577765031 0.157625543144} Pt39 1.0 39 1
78 {} {0.827730286762 0.829132539813 0.157519540751} Pt40 1.0 40 1
78 {} {0.578465815478 0.578295866324 0.157176322735} Pt41 1.0 41 1
78 {} {0.579007474198 0.328219962661 0.157310811129} Pt42 1.0 42 1
78 {} {0.328038289225 0.57850297956 0.156926577223} Pt43 1.0 43 1
78 {} {0.828449871439 0.327845458886 0.157612593765} Pt44 1.0 44 1
78 {} {0.327505025835 0.829742546697 0.157086106958} Pt45 1.0 45 1
78 {} {0.0779263484338 0.0784664713167 0.157786487809} Pt46 1.0 46 1
78 {} {0.0785008348944 0.827713477198 0.158110374737} Pt47 1.0 47 1
78 {} {0.82835298262 0.0783029950237 0.157957474467} Pt48 1.0 48 1
78 {} {0.412802775572 0.409790595212 0.23549832657} Pt49 1.0 49 1
78 {} {0.411759371393 0.160753323197 0.236843372379} Pt50 1.0 50 1
78 {} {0.160729879949 0.409696502755 0.23525780385} Pt51 1.0 51 1
78 {} {0.661743574101 0.161195837112 0.237079943508} Pt52 1.0 52 1
78 {} {0.161510152247 0.660563724674 0.236063411457} Pt53 1.0 53 1
78 {} {0.910900928726 0.91164820319 0.237159568024} Pt54 1.0 54 1
78 {} {0.909295711648 0.662098010076 0.235442265311} Pt55 1.0 55 1
78 {} {0.660983352008 0.911837546565 0.236924471273} Pt56 1.0 56 1
78 {} {0.161280201576 0.160724650124 0.236835175267} Pt57 1.0 57 1
78 {} {0.910696528196 0.411238761612 0.236601262134} Pt58 1.0 58 1
78 {} {0.911267186652 0.161303351431 0.23708681425} Pt59 1.0 59 1
78 {} {0.661887768567 0.411183843987 0.236887922071} Pt60 1.0 60 1
78 {} {0.411361493607 0.911729486375 0.236699011042} Pt61 1.0 61 1
78 {} {0.411988079893 0.662941225021 0.235085726218} Pt62 1.0 62 1
78 {} {0.161653107575 0.911667705129 0.236882298174} Pt63 1.0 63 1
78 {} {0.66128496625 0.661579644851 0.236623439991} Pt64 1.0 64 1
1 {} {0.573346046469 0.366844730823 0.333288052496} H1 1.0 65 1
1 {} {0.469929604053 0.556917002581 0.304167669056} H2 1.0 66 1
1 {} {0.244687448779 0.509312658838 0.330938497843} H3 1.0 67 1
1 {} {0.100952758309 0.645503814322 0.330385718425} H4 1.0 68 1
8 {} {0.409879800408 0.548991519628 0.332331553275} O1 1.0 69 1
8 {} {0.150788557503 0.552410897103 0.316958517184} O2 1.0 70 1
8 {} {0.595390407274 0.34260624743 0.364997754689} O3 1.0 71 1
8 {} {0.348199870261 0.458095005036 0.396145870089} O4 1.0 72 1
16 {} {0.463015944602 0.482150923591 0.386540550199} 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} {11.0868988485 11.0868988485 29.0524123031 90 90 60.0000023031} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868988485 0 0} {5.5434490383 9.60153627482 0} {0 0 29.0524123031}} {{0.0901965476248 0 0} {-0.052074996217 0.104149999685 0} {0 0 0.0344205496455}}
@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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