iterations/neb0_image02_iter62.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)

Status: finished
#MD System 2.0

@Title neb0_image02

@Columns AsymmetricAtom
	AtomicNumber	int	0
	Connections	string	{{}}
	Fractional	double	{{0.0 0.0 0.0}}
	Name	string	{{}}
	Site	int	1
	Spin	double	0.0
	WyckoffPosition	int	-1
@end
@data
14 {} {0.848341988431 0.307047056944 0.0632130784998} Si1 1 0.0 1
14 {} {0.848470895673 0.385228589451 0.444834485903} Si2 2 0.0 1
14 {} {0.0982426709526 0.306961368007 0.193203034481} Si3 3 0.0 1
14 {} {0.098230865865 0.383212371619 0.31812274873} Si4 4 0.0 1
14 {} {0.854863468438 0.540844019286 0.435856777522} Si5 5 0.0 1
14 {} {0.102741063655 0.537147303123 0.307755036686} Si6 6 0.0 1
14 {} {0.850761055515 0.458505682485 0.0647455725237} Si7 7 0.0 1
14 {} {0.844852372863 0.229159145319 0.442097589858} Si8 8 0.0 1
14 {} {0.0992027371511 0.458266599751 0.192967047149} Si9 9 0.0 1
14 {} {0.0947707281802 0.228430677317 0.314195745111} Si10 10 0.0 1
8 {} {0.355792656973 0.592268404468 0.520026397987} O1 11 0.0 1
14 {} {0.335994890508 0.656146786692 0.525646760194} Si11 12 0.0 1
8 {} {0.111184875642 0.589678502405 0.212486298479} O2 13 0.0 1
1 {} {0.0115291194836 0.59328535083 0.152056868513} H1 14 0.0 1
8 {} {0.334018292991 0.177830739678 0.541313107438} O3 15 0.0 1
1 {} {0.933126779326 0.174700479287 0.60173043952} H2 16 0.0 1
8 {} {0.0837861939948 0.176754224861 0.216045108546} O4 17 0.0 1
1 {} {0.182727324179 0.173299713325 0.155816169038} H3 18 0.0 1
14 {} {0.84865206965 0.307604018165 0.564549993003} Si12 19 0.0 1
14 {} {0.849374384901 0.383623188899 0.938997105761} Si13 20 0.0 1
14 {} {0.0987700617777 0.307990571107 0.693516529753} Si14 21 0.0 1
14 {} {0.0992040248385 0.386030362857 0.812175312042} Si15 22 0.0 1
14 {} {0.851079198151 0.537285171709 0.949247727802} Si16 23 0.0 1
14 {} {0.100939754539 0.541263811898 0.823853208299} Si17 24 0.0 1
14 {} {0.85004995806 0.46397368926 0.56289667884} Si18 25 0.0 1
14 {} {0.844859138584 0.228385082461 0.942579339386} Si19 26 0.0 1
14 {} {0.0987906123295 0.464733765697 0.693247770571} Si20 27 0.0 1
14 {} {0.0949829918561 0.229238731167 0.814921148458} Si21 28 0.0 1
8 {} {0.361981275774 0.5887447897 0.0466939204794} O5 29 0.0 1
1 {} {0.262013224128 0.593546648553 0.106298251402} H4 30 0.0 1
8 {} {0.119925234558 0.597816208343 0.748865228261} O6 31 0.0 1
1 {} {0.0204478901624 0.621849951102 0.73888805015} H5 32 0.0 1
8 {} {0.333900410175 0.176736685146 0.0410457737948} O7 33 0.0 1
1 {} {0.932866401641 0.173382501699 0.101261114947} H6 34 0.0 1
8 {} {0.0840760720937 0.178283379597 0.714770747937} O8 35 0.0 1
1 {} {0.183382554418 0.174853683446 0.654675662153} H7 36 0.0 1
14 {} {0.34811295769 0.306916145867 0.0632385667845} Si22 37 0.0 1
14 {} {0.348555327028 0.384994730417 0.44435315439} Si23 38 0.0 1
14 {} {0.598218178317 0.306980167855 0.193078384464} Si24 39 0.0 1
14 {} {0.598781579527 0.383351883835 0.317805754128} Si25 40 0.0 1
14 {} {0.354396744878 0.538736687421 0.43262809635} Si26 41 0.0 1
14 {} {0.606466518547 0.537517688064 0.307844804267} Si27 42 0.0 1
14 {} {0.349672664335 0.457932037895 0.0668508346192} Si28 43 0.0 1
14 {} {0.344825935011 0.229079445484 0.442016007416} Si29 44 0.0 1
14 {} {0.601512522591 0.458503939675 0.192457601224} Si30 45 0.0 1
14 {} {0.594794150064 0.228461614196 0.314167715126} Si31 46 0.0 1
8 {} {0.848376331579 0.594660293678 0.522595148212} O9 47 0.0 1
1 {} {0.940425884361 0.62135756273 0.518243363984} H8 48 0.0 1
8 {} {0.613946320822 0.589668243001 0.211690610802} O10 49 0.0 1
1 {} {0.512800572867 0.593432253155 0.152403217615} H9 50 0.0 1
8 {} {0.83388886656 0.177957080432 0.541534022065} O11 51 0.0 1
1 {} {0.433204036421 0.174512382168 0.601511714224} H10 52 0.0 1
8 {} {0.583957843236 0.176779687329 0.216022526807} O12 53 0.0 1
1 {} {0.682873945552 0.173377693985 0.155754406405} H11 54 0.0 1
14 {} {0.348532917075 0.307533807651 0.564255680276} Si32 55 0.0 1
14 {} {0.348881932103 0.383483072064 0.939312976989} Si33 56 0.0 1
14 {} {0.598465135058 0.307677235235 0.693345741451} Si34 57 0.0 1
14 {} {0.59911882738 0.385423512883 0.812528584273} Si35 58 0.0 1
14 {} {0.349157001816 0.536407869373 0.951508741824} Si36 59 0.0 1
14 {} {0.598376453311 0.538377629997 0.825590498848} Si37 60 0.0 1
14 {} {0.348749047072 0.463217591256 0.563663661856} Si38 61 0.0 1
14 {} {0.344844155198 0.228325374352 0.942692464375} Si39 62 0.0 1
14 {} {0.599598449552 0.463534773585 0.692298015151} Si40 63 0.0 1
14 {} {0.594781972417 0.229122845532 0.814920455613} Si41 64 0.0 1
8 {} {0.861605018605 0.589790076379 0.0443705607744} O13 65 0.0 1
1 {} {0.761670319105 0.593775114754 0.104657347172} H12 66 0.0 1
8 {} {0.59337275252 0.593500224206 0.744367575788} O14 67 0.0 1
14 {} {0.59919247813 0.657672394427 0.743517792909} Si42 68 0.0 1
8 {} {0.833955554802 0.17679761927 0.0409748453226} O15 69 0.0 1
1 {} {0.432826567553 0.173340102496 0.101312317511} H13 70 0.0 1
8 {} {0.583955774102 0.178137028154 0.714897254636} O16 71 0.0 1
1 {} {0.683256729447 0.174822386137 0.654757227638} H14 72 0.0 1
7 {} {0.458793974309 0.682601643284 0.638878390046} N 73 0.0 1
1 {} {0.451398182005 0.723781293181 0.64235034531} H16 74 0.0 1
9 {} {0.800289358435 0.673692999319 0.719787454236} F4 75 0.0 1
9 {} {0.377462768149 0.680497925384 0.392823970328} F5 76 0.0 1
9 {} {0.560458539348 0.67989281814 0.878933165517} F3 77 0.0 1
9 {} {0.129520132091 0.668131814226 0.541578779056} F1 78 0.0 1
9 {} {0.443450345225 0.792246721016 0.651527276305} F2 79 0.0 1
9 {} {0.575584590425 0.784321637099 0.534608487865} F6 80 0.0 1
@end
@Columns Cell
	Constraints	string	{a b c A B G}
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	Parameters	double	{{10.0 10.0 10.0 90.0 90.0 90.0}}
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	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
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@end
@Columns AsymmetricBond
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	Atom2	reference	AsymmetricAtom
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@Columns Bond
	AsymmetricBond	reference	AsymmetricBond
	Atom1	reference	Atom
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	CellOffset2	int	{{0 0 0}}
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@data
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