./iterations/neb0_image03_iter33.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848349564887 0.307136437511 0.0630159907076} Si1 1 0.0 1
14 {} {0.848713754581 0.385139361124 0.444549457292} Si2 2 0.0 1
14 {} {0.0983071374216 0.307016651998 0.192873162051} Si3 3 0.0 1
14 {} {0.0984881407269 0.383133151434 0.317913119882} Si4 4 0.0 1
14 {} {0.85574332682 0.541363881837 0.436516781094} Si5 5 0.0 1
14 {} {0.103939414572 0.537505728933 0.307775848141} Si6 6 0.0 1
14 {} {0.8487936192 0.458346511906 0.0655367484998} Si7 7 0.0 1
14 {} {0.844944586234 0.229324221531 0.442120628212} Si8 8 0.0 1
14 {} {0.099530521838 0.458329194204 0.192832491819} Si9 9 0.0 1
14 {} {0.0948093226165 0.228578534731 0.313977211553} Si10 10 0.0 1
8 {} {0.358596937917 0.593875774178 0.519538501597} O1 11 0.0 1
14 {} {0.331009943935 0.657674350486 0.528544315423} Si11 12 0.0 1
8 {} {0.111827299425 0.589580748264 0.211446613732} O2 13 0.0 1
1 {} {0.0119865440391 0.593531594973 0.151085839624} H1 14 0.0 1
8 {} {0.333909336947 0.177826290838 0.541179263031} O3 15 0.0 1
1 {} {0.933089537719 0.174759569468 0.601595902146} H2 16 0.0 1
8 {} {0.0836350004492 0.176914363111 0.215913708329} O4 17 0.0 1
1 {} {0.182726458566 0.173347813752 0.155848386484} H3 18 0.0 1
14 {} {0.848790692527 0.307683338796 0.564600986951} Si12 19 0.0 1
14 {} {0.849082654889 0.383624456408 0.938966466514} Si13 20 0.0 1
14 {} {0.0986861330041 0.308106980679 0.69376530273} Si14 21 0.0 1
14 {} {0.0994572867622 0.386214323038 0.812642280815} Si15 22 0.0 1
14 {} {0.848778352961 0.537269710332 0.948890842074} Si16 23 0.0 1
14 {} {0.0993383235485 0.541683815934 0.823239704114} Si17 24 0.0 1
14 {} {0.850098873314 0.464033291358 0.561894604116} Si18 25 0.0 1
14 {} {0.845004363271 0.228524308748 0.942638558288} Si19 26 0.0 1
14 {} {0.0990657206077 0.465145119955 0.69302611693} Si20 27 0.0 1
14 {} {0.0950349405502 0.229401205128 0.814907981893} Si21 28 0.0 1
8 {} {0.362503108247 0.588735678014 0.0466104800293} O5 29 0.0 1
1 {} {0.262248965545 0.593601010577 0.106147129701} H4 30 0.0 1
8 {} {0.129021080743 0.599012181638 0.753779021009} O6 31 0.0 1
1 {} {0.034401567991 0.623557611786 0.731147119515} H5 32 0.0 1
8 {} {0.333742698099 0.176960681923 0.0411326173316} O7 33 0.0 1
1 {} {0.932905624226 0.173453064113 0.101225517776} H6 34 0.0 1
8 {} {0.0839372500978 0.178605285855 0.714463177552} O8 35 0.0 1
1 {} {0.183428406591 0.175031885543 0.65457441863} H7 36 0.0 1
14 {} {0.348378980632 0.307112233703 0.0630610068786} Si22 37 0.0 1
14 {} {0.349044169888 0.384970341435 0.444086159953} Si23 38 0.0 1
14 {} {0.598394494761 0.307145724385 0.192822935482} Si24 39 0.0 1
14 {} {0.599236051175 0.383167784505 0.317944985665} Si25 40 0.0 1
14 {} {0.354658041026 0.540719698323 0.434882493179} Si26 41 0.0 1
14 {} {0.605612738128 0.538586280934 0.309129575554} Si27 42 0.0 1
14 {} {0.350684682123 0.458304489782 0.0665828872886} Si28 43 0.0 1
14 {} {0.344928550931 0.229078336656 0.441963335524} Si29 44 0.0 1
14 {} {0.600539673396 0.458912592739 0.19476618016} Si30 45 0.0 1
14 {} {0.594979107371 0.228711714499 0.313964033018} Si31 46 0.0 1
8 {} {0.853074392924 0.594234973971 0.526058938833} O9 47 0.0 1
1 {} {0.944097795029 0.621537828462 0.522095156574} H8 48 0.0 1
8 {} {0.614306841471 0.589856165435 0.2110762847} O10 49 0.0 1
1 {} {0.513389203975 0.593905762923 0.151478654038} H9 50 0.0 1
8 {} {0.833776959997 0.1781223621 0.541482716057} O11 51 0.0 1
1 {} {0.433117084347 0.174432671127 0.601339859829} H10 52 0.0 1
8 {} {0.583936076729 0.177067153737 0.215851535815} O12 53 0.0 1
1 {} {0.682943778433 0.173492690794 0.155712566599} H11 54 0.0 1
14 {} {0.348445548122 0.307467638329 0.564490820068} Si32 55 0.0 1
14 {} {0.349571333114 0.383728758048 0.939478310674} Si33 56 0.0 1
14 {} {0.598576666082 0.307890348028 0.693413230598} Si34 57 0.0 1
14 {} {0.599252056907 0.385889131034 0.812285154161} Si35 58 0.0 1
14 {} {0.348429573169 0.536803815101 0.950533862618} Si36 59 0.0 1
14 {} {0.596970961388 0.540144293829 0.822879028656} Si37 60 0.0 1
14 {} {0.349605733509 0.46390751341 0.562572460627} Si38 61 0.0 1
14 {} {0.344949447545 0.228502836806 0.942751574532} Si39 62 0.0 1
14 {} {0.600089759898 0.464413177607 0.692480329973} Si40 63 0.0 1
14 {} {0.594925851623 0.22926106952 0.814898656242} Si41 64 0.0 1
8 {} {0.862010695246 0.589413995167 0.0445898778374} O13 65 0.0 1
1 {} {0.762287578986 0.593953876753 0.104972883384} H12 66 0.0 1
8 {} {0.594384954513 0.594841082912 0.742677630459} O14 67 0.0 1
14 {} {0.598529947202 0.659471476344 0.743013787449} Si42 68 0.0 1
8 {} {0.833892073019 0.177002080675 0.0410678182926} O15 69 0.0 1
1 {} {0.432832984108 0.17343424967 0.101218086874} H13 70 0.0 1
8 {} {0.583799022857 0.178374624077 0.714671163724} O16 71 0.0 1
1 {} {0.683226716524 0.17493235688 0.654667517946} H14 72 0.0 1
7 {} {0.452865717216 0.683394296488 0.641746007535} N 73 0.0 1
1 {} {0.447845146962 0.726404888703 0.645271112712} H16 74 0.0 1
9 {} {0.800497227831 0.67480989466 0.721288433414} F4 75 0.0 1
9 {} {0.362686532595 0.678821921679 0.392173616707} F5 76 0.0 1
9 {} {0.558045710314 0.68048670677 0.879193411814} F3 77 0.0 1
9 {} {0.124682472578 0.66838439919 0.552691664994} F1 78 0.0 1
9 {} {0.445268385748 0.78455015953 0.649513855638} F2 79 0.0 1
9 {} {0.57334546287 0.764762791344 0.51949544435} F6 80 0.0 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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end