#MD System 2.0

@Title neb2_max2_image02

@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 {} {0.660855816374 0.662975584694 0.000643823749782} Pt1 1.0 1 1
78 {} {0.411066048971 0.913023546051 0.000561804909959} Pt2 1.0 2 1
78 {} {0.410986161477 0.663081411346 0.000599111970062} Pt3 1.0 3 1
78 {} {0.160823964407 0.913056254964 0.000878810003659} Pt4 1.0 4 1
78 {} {0.910852874993 0.412892693479 0.000686098559491} Pt5 1.0 5 1
78 {} {0.911145350802 0.162713198924 0.00105002869576} Pt6 1.0 6 1
78 {} {0.661058849515 0.412871096797 0.000713331943461} Pt7 1.0 7 1
78 {} {0.160988385283 0.163029116955 0.000692893707887} Pt8 1.0 8 1
78 {} {0.91092326172 0.91299839522 0.00107238961095} Pt9 1.0 9 1
78 {} {0.910648543845 0.66314624596 0.000558490225021} Pt10 1.0 10 1
78 {} {0.660833244543 0.912962537253 0.000808068986672} Pt11 1.0 11 1
78 {} {0.160884478444 0.663049056169 0.000521681981408} Pt12 1.0 12 1
78 {} {0.661040546571 0.162745369661 0.000895472503943} Pt13 1.0 13 1
78 {} {0.411138497641 0.412817584793 0.000649771208273} Pt14 1.0 14 1
78 {} {0.411081610697 0.162777938861 0.000830615959452} Pt15 1.0 15 1
78 {} {0.160971968558 0.412865752799 0.000487490776412} Pt16 1.0 16 1
78 {} {0.74444975848 0.745796585388 0.0797302047435} Pt17 1.0 17 1
78 {} {0.744715342356 0.495487732224 0.0796913767882} Pt18 1.0 18 1
78 {} {0.49447389006 0.746119476861 0.07958407067} Pt19 1.0 19 1
78 {} {-0.00548007608549 0.495762145437 0.0794003653336} Pt20 1.0 20 1
78 {} {0.49457665864 -0.00421539298784 0.0799421968287} Pt21 1.0 21 1
78 {} {0.244706973524 0.245933882124 0.0797298971102} Pt22 1.0 22 1
78 {} {0.244543189859 -0.00374948441171 0.0796280896066} Pt23 1.0 23 1
78 {} {-0.00503247733553 0.2455815326 0.0798979014757} Pt24 1.0 24 1
78 {} {0.494525089352 0.495794981804 0.0795187688973} Pt25 1.0 25 1
78 {} {0.244371619781 0.745792663277 0.0796168252124} Pt26 1.0 26 1
78 {} {0.244481101127 0.495687406734 0.0793446692932} Pt27 1.0 27 1
78 {} {-0.00537528675765 0.745598920243 0.0797355606121} Pt28 1.0 28 1
78 {} {0.744882772919 0.245387692676 0.0798876152456} Pt29 1.0 29 1
78 {} {0.744480088672 -0.00428400319359 0.0800573830783} Pt30 1.0 30 1
78 {} {0.494596640685 0.245677169233 0.079829689607} Pt31 1.0 31 1
78 {} {-0.00506852518145 -0.00488023780477 0.0803389173055} Pt32 1.0 32 1
78 {} {0.328345976122 0.328236417482 0.157226731235} Pt33 1.0 33 1
78 {} {0.077822113527 0.578337333145 0.156741842863} Pt34 1.0 34 1
78 {} {0.0778437423925 0.328302314144 0.157350510161} Pt35 1.0 35 1
78 {} {0.827918482663 0.578117438019 0.157169478544} Pt36 1.0 36 1
78 {} {0.578142313005 0.0787522277006 0.157802718254} Pt37 1.0 37 1
78 {} {0.578021875001 0.828698521142 0.157581445989} Pt38 1.0 38 1
78 {} {0.32785854088 0.0789405837904 0.157628581271} Pt39 1.0 39 1
78 {} {0.827732772743 0.829175429618 0.157510094361} Pt40 1.0 40 1
78 {} {0.578581885616 0.578348234606 0.157044765642} Pt41 1.0 41 1
78 {} {0.578992509786 0.328208677488 0.157239327644} Pt42 1.0 42 1
78 {} {0.328027102817 0.578554517008 0.156784758276} Pt43 1.0 43 1
78 {} {0.828657442189 0.327773390534 0.15753620434} Pt44 1.0 44 1
78 {} {0.327353026718 0.830090297496 0.156949421512} Pt45 1.0 45 1
78 {} {0.0779156131166 0.0785675480615 0.157783317253} Pt46 1.0 46 1
78 {} {0.0784196718027 0.827915247741 0.158012337863} Pt47 1.0 47 1
78 {} {0.828337647022 0.0783514531417 0.157948967302} Pt48 1.0 48 1
78 {} {0.412502929667 0.409915883878 0.235246176405} Pt49 1.0 49 1
78 {} {0.411748682863 0.160750760831 0.236867159048} Pt50 1.0 50 1
78 {} {0.160613205944 0.409940986142 0.235305678952} Pt51 1.0 51 1
78 {} {0.661761810621 0.161236532309 0.237042183351} Pt52 1.0 52 1
78 {} {0.161347536605 0.660950443021 0.235822570735} Pt53 1.0 53 1
78 {} {0.910911448257 0.911697841172 0.23715442731} Pt54 1.0 54 1
78 {} {0.909312063181 0.662192132037 0.235458313708} Pt55 1.0 55 1
78 {} {0.66101202783 0.911875610766 0.236935760388} Pt56 1.0 56 1
78 {} {0.161273712005 0.16082860021 0.236852640528} Pt57 1.0 57 1
78 {} {0.910794713888 0.411314171519 0.236609525083} Pt58 1.0 58 1
78 {} {0.91135006071 0.161299951748 0.237089275212} Pt59 1.0 59 1
78 {} {0.662296085153 0.411076451067 0.236504244125} Pt60 1.0 60 1
78 {} {0.411334077473 0.91194696982 0.2366990839} Pt61 1.0 61 1
78 {} {0.41177908045 0.663660096141 0.234615535107} Pt62 1.0 62 1
78 {} {0.161544371547 0.911868688043 0.236874853726} Pt63 1.0 63 1
78 {} {0.661338169593 0.66167166462 0.236603600929} Pt64 1.0 64 1
1 {} {0.54500470913 0.399514425585 0.329119512796} H1 1.0 65 1
1 {} {0.46447788421 0.567336985086 0.301436505758} H2 1.0 66 1
1 {} {0.245673033593 0.50896316757 0.330552438472} H3 1.0 67 1
1 {} {0.101036967193 0.645081283323 0.330138180441} H4 1.0 68 1
8 {} {0.43410447516 0.517311064126 0.327370963438} O1 1.0 69 1
8 {} {0.150941131038 0.550969565352 0.317361839277} O2 1.0 70 1
8 {} {0.595629513546 0.341283876227 0.373002087938} O3 1.0 71 1
8 {} {0.346950435868 0.458515011149 0.397290182678} O4 1.0 72 1
16 {} {0.472308923436 0.470250798438 0.391934735178} 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} {11.0868989394 11.0868989394 29.0524121212 90 90 60.0000021212} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868989394 0 0} {5.54344911423 9.60153633594 0} {0 0 29.0524121212}} {{0.0901965468853 0 0} {-0.0520749961718 0.104149999022 0} {0 0 0.034420549861}}
@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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