#MD System 2.0

@Title neb0_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 {} {0.663723466844 0.665013960556 -0.000118437133561} Pt1 1.0 1 1
78 {} {0.41397931257 0.91477662148 -0.000257902798408} Pt2 1.0 2 1
78 {} {0.414001521402 0.665120369856 -7.55350614316e-05} Pt3 1.0 3 1
78 {} {0.163874497844 0.915037356251 -0.000366072255476} Pt4 1.0 4 1
78 {} {0.914020851011 0.414818180884 0.000160194339413} Pt5 1.0 5 1
78 {} {0.913836543761 0.16507329428 -0.000125402724445} Pt6 1.0 6 1
78 {} {0.664067321399 0.414832600141 -0.000254359886243} Pt7 1.0 7 1
78 {} {0.16391214622 0.165165855609 0.000214775995087} Pt8 1.0 8 1
78 {} {0.91368192419 0.915156488685 -0.000330751502308} Pt9 1.0 9 1
78 {} {0.913711756579 0.664901382091 -3.81194514794e-05} Pt10 1.0 10 1
78 {} {0.663911843308 0.914875124884 -0.000273769605595} Pt11 1.0 11 1
78 {} {0.163834240338 0.665074263985 -0.00011334861413} Pt12 1.0 12 1
78 {} {0.664172926128 0.164750333994 -0.000172116945953} Pt13 1.0 13 1
78 {} {0.413998018657 0.414778431875 -0.000168962051723} Pt14 1.0 14 1
78 {} {0.413832366456 0.164758397893 9.8390024585e-05} Pt15 1.0 15 1
78 {} {0.1637962061 0.414765053501 0.000113089916383} Pt16 1.0 16 1
78 {} {0.747436867445 0.747792788108 0.0789065933948} Pt17 1.0 17 1
78 {} {0.747575717862 0.4980415073 0.0789509843962} Pt18 1.0 18 1
78 {} {0.497595007787 0.747974176448 0.0791118239671} Pt19 1.0 19 1
78 {} {-0.00200399672104 0.497669300249 0.0795157150555} Pt20 1.0 20 1
78 {} {0.497357907268 -0.00208958745866 0.0789332154955} Pt21 1.0 21 1
78 {} {0.247364192134 0.248599547345 0.0797669238129} Pt22 1.0 22 1
78 {} {0.247716821384 -0.00181461510519 0.0788254156454} Pt23 1.0 23 1
78 {} {-0.00165881611375 0.248664737441 0.0794841765064} Pt24 1.0 24 1
78 {} {0.497687998855 0.497845961009 0.0786906825937} Pt25 1.0 25 1
78 {} {0.247503852926 0.748210860534 0.0787163534886} Pt26 1.0 26 1
78 {} {0.247414516019 0.497832520816 0.0789653806102} Pt27 1.0 27 1
78 {} {-0.00257467570418 0.74773775355 0.0787111338938} Pt28 1.0 28 1
78 {} {0.747739213949 0.248113226704 0.078946708067} Pt29 1.0 29 1
78 {} {0.747250550837 -0.00169203056186 0.0788807719329} Pt30 1.0 30 1
78 {} {0.496873602418 0.248127597616 0.0789283772617} Pt31 1.0 31 1
78 {} {-0.00265248259791 -0.00122492054553 0.0786587272616} Pt32 1.0 32 1
78 {} {0.329806228608 0.331626002034 0.157256966511} Pt33 1.0 33 1
78 {} {0.081147910629 0.581122668411 0.156969904405} Pt34 1.0 34 1
78 {} {0.082066972277 0.332115229115 0.15848903841} Pt35 1.0 35 1
78 {} {0.830748940102 0.580922724354 0.156831855537} Pt36 1.0 36 1
78 {} {0.580782431269 0.0814109202115 0.156746327044} Pt37 1.0 37 1
78 {} {0.581229114137 0.831037034445 0.156692215444} Pt38 1.0 38 1
78 {} {0.3310257424 0.0805833534584 0.156948750871} Pt39 1.0 39 1
78 {} {0.830977992316 0.831666042503 0.156336554876} Pt40 1.0 40 1
78 {} {0.581477618992 0.580351574504 0.156777917332} Pt41 1.0 41 1
78 {} {0.581818803561 0.330189716064 0.156173176246} Pt42 1.0 42 1
78 {} {0.3311998802 0.581972069401 0.156061282674} Pt43 1.0 43 1
78 {} {0.832045933921 0.330605532644 0.156706899909} Pt44 1.0 44 1
78 {} {0.330540192505 0.831626548631 0.156544271548} Pt45 1.0 45 1
78 {} {0.0810776473832 0.0818264744013 0.156758469349} Pt46 1.0 46 1
78 {} {0.0799463672171 0.832700970827 0.155923098023} Pt47 1.0 47 1
78 {} {0.831199563529 0.0814295243665 0.156747537478} Pt48 1.0 48 1
78 {} {0.415109606957 0.413808425928 0.23338348211} Pt49 1.0 49 1
78 {} {0.41517235096 0.162182654656 0.235986677685} Pt50 1.0 50 1
78 {} {0.16122507715 0.415986997377 0.238380577715} Pt51 1.0 51 1
78 {} {0.665367096453 0.163065841028 0.236250448883} Pt52 1.0 52 1
78 {} {0.163604929703 0.667819709902 0.234430219989} Pt53 1.0 53 1
78 {} {0.914214254783 0.914826339467 0.235942356669} Pt54 1.0 54 1
78 {} {0.911781825427 0.666571236501 0.23542534728} Pt55 1.0 55 1
78 {} {0.664407366849 0.913989578306 0.235994136256} Pt56 1.0 56 1
78 {} {0.164802941099 0.162881479837 0.236530095429} Pt57 1.0 57 1
78 {} {0.912815826779 0.414275569524 0.236418341161} Pt58 1.0 58 1
78 {} {0.914709838094 0.163883595579 0.236164261294} Pt59 1.0 59 1
78 {} {0.66568459958 0.413871722788 0.235885749562} Pt60 1.0 60 1
78 {} {0.414710706951 0.913775189834 0.236106718412} Pt61 1.0 61 1
78 {} {0.415338687741 0.665222295963 0.236001783285} Pt62 1.0 62 1
78 {} {0.164685810106 0.914505587901 0.235851482751} Pt63 1.0 63 1
78 {} {0.664310592379 0.66418294024 0.236164147097} Pt64 1.0 64 1
1 {} {0.514461293574 0.366397154877 0.318844479273} H1 1.0 65 1
1 {} {0.422516389141 0.528983500184 0.314450444384} H2 1.0 66 1
1 {} {0.251184823534 0.457416104981 0.320492719697} H3 1.0 67 1
1 {} {0.0928761565217 0.566653502608 0.318985136808} H4 1.0 68 1
8 {} {0.418033181887 0.44491445291 0.321324395245} O1 1.0 69 1
8 {} {0.158211500028 0.465319572454 0.318601292396} O2 1.0 70 1
8 {} {0.565433220327 0.446797499194 0.402763824927} O3 1.0 71 1
8 {} {0.307366257841 0.574314722599 0.411967519551} O4 1.0 72 1
16 {} {0.438067271787 0.444800788319 0.413186797272} 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} {11.0868996364 11.0868996364 29.0524107273 90 90 60.0000007273} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{11.0868996364 0 0} {5.54344969631 9.60153680466 0} {0 0 29.0524107273}} {{0.0901965412149 0 0} {-0.0520749958239 0.104149993938 0} {0 0 0.0344205515125}}
@end
@Columns AsymmetricBond
	Atom1	reference	AsymmetricAtom
	Atom2	reference	AsymmetricAtom
	Key	int	0
	Order	int	0
@end
@data
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@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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