iterations/neb0_image07_iter51.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849098057507 0.307552818384 0.0629822554871} Si1 1 0.0 1
14 {} {0.849762541997 0.385202610539 0.444610788773} Si2 2 0.0 1
14 {} {0.0990982606423 0.307357048669 0.192737565219} Si3 3 0.0 1
14 {} {0.099274060958 0.383485829368 0.317726370145} Si4 4 0.0 1
14 {} {0.857306213889 0.541301412046 0.43719641227} Si5 5 0.0 1
14 {} {0.104343544493 0.538163015921 0.307851430658} Si6 6 0.0 1
14 {} {0.850048817293 0.458794246508 0.0658342389291} Si7 7 0.0 1
14 {} {0.845380992896 0.229671800863 0.442118773418} Si8 8 0.0 1
14 {} {0.10027243227 0.458857670401 0.193561677609} Si9 9 0.0 1
14 {} {0.0952336581709 0.228924485097 0.31390791647} Si10 10 0.0 1
8 {} {0.366592710888 0.595696002306 0.515597597794} O1 11 0.0 1
14 {} {0.341498146855 0.66089151565 0.517439571347} Si11 12 0.0 1
8 {} {0.111662698702 0.589644644274 0.210304719351} O2 13 0.0 1
1 {} {0.0118387514058 0.593409959498 0.150059380669} H1 14 0.0 1
8 {} {0.33453756128 0.178154937507 0.540690931952} O3 15 0.0 1
1 {} {0.933424281085 0.175130725633 0.60127917153} H2 16 0.0 1
8 {} {0.0841973080728 0.177188324811 0.21602468635} O4 17 0.0 1
1 {} {0.183131815755 0.173729606769 0.155795406667} H3 18 0.0 1
14 {} {0.849441929796 0.307938428367 0.564943564635} Si12 19 0.0 1
14 {} {0.849709912224 0.384140685054 0.939089382574} Si13 20 0.0 1
14 {} {0.0994213041719 0.308958657392 0.694084647204} Si14 21 0.0 1
14 {} {0.10018161121 0.387479020094 0.812571617004} Si15 22 0.0 1
14 {} {0.85016025687 0.537394700148 0.949197277229} Si16 23 0.0 1
14 {} {0.1020300638 0.542554977437 0.825297877218} Si17 24 0.0 1
14 {} {0.851027091269 0.464003407073 0.562138840462} Si18 25 0.0 1
14 {} {0.845394366298 0.228929723578 0.942578668828} Si19 26 0.0 1
14 {} {0.100212473109 0.466567633106 0.692378062581} Si20 27 0.0 1
14 {} {0.0955893196136 0.229985562958 0.814994837487} Si21 28 0.0 1
8 {} {0.364421309389 0.588832252831 0.046777720967} O5 29 0.0 1
1 {} {0.263641766197 0.593890522763 0.105656224636} H4 30 0.0 1
8 {} {0.136495859953 0.602602142953 0.772707127125} O6 31 0.0 1
1 {} {0.0643020389866 0.621991596275 0.713947746947} H5 32 0.0 1
8 {} {0.334328647504 0.177343267839 0.0410076764761} O7 33 0.0 1
1 {} {0.933365336299 0.173855004842 0.101093052798} H6 34 0.0 1
8 {} {0.0845075307187 0.179290362604 0.714214643208} O8 35 0.0 1
1 {} {0.183963013241 0.175659134911 0.654313582803} H7 36 0.0 1
14 {} {0.34905036082 0.307577771358 0.062956929596} Si22 37 0.0 1
14 {} {0.349239038125 0.38597874121 0.444561795894} Si23 38 0.0 1
14 {} {0.599029976225 0.30766351374 0.192679189411} Si24 39 0.0 1
14 {} {0.599771403604 0.383748675669 0.318197593073} Si25 40 0.0 1
14 {} {0.356601790642 0.541465362036 0.43272775475} Si26 41 0.0 1
14 {} {0.607745736423 0.539189420552 0.309004256646} Si27 42 0.0 1
14 {} {0.351765129997 0.458533209533 0.0677992145556} Si28 43 0.0 1
14 {} {0.345292133572 0.229584193423 0.441912625411} Si29 44 0.0 1
14 {} {0.602175030567 0.459570556043 0.195224933952} Si30 45 0.0 1
14 {} {0.59538917267 0.229239277863 0.313994515556} Si31 46 0.0 1
8 {} {0.862551297484 0.592157762503 0.533670604035} O9 47 0.0 1
1 {} {0.94219712546 0.621966516524 0.521075739592} H8 48 0.0 1
8 {} {0.614812414345 0.590935333256 0.212227732262} O10 49 0.0 1
1 {} {0.513782947215 0.594252969797 0.152576433276} H9 50 0.0 1
8 {} {0.834265716524 0.178298395403 0.541002724364} O11 51 0.0 1
1 {} {0.433626928146 0.174735257559 0.600915739181} H10 52 0.0 1
8 {} {0.58452952782 0.17757766231 0.215913585763} O12 53 0.0 1
1 {} {0.683471333661 0.174084261182 0.155700888333} H11 54 0.0 1
14 {} {0.348923787431 0.308175056588 0.564468999166} Si32 55 0.0 1
14 {} {0.350108622941 0.384291243099 0.939731976262} Si33 56 0.0 1
14 {} {0.598983244529 0.308298649823 0.693543945389} Si34 57 0.0 1
14 {} {0.599587368115 0.386300791399 0.812453208816} Si35 58 0.0 1
14 {} {0.349828162975 0.536567123479 0.951910042189} Si36 59 0.0 1
14 {} {0.598212165189 0.539540933645 0.824405549241} Si37 60 0.0 1
14 {} {0.350121071748 0.465205235312 0.562186986011} Si38 61 0.0 1
14 {} {0.345567991018 0.228911788839 0.942704239073} Si39 62 0.0 1
14 {} {0.600356547045 0.464582626663 0.69157072725} Si40 63 0.0 1
14 {} {0.595394659823 0.22960925356 0.814757286796} Si41 64 0.0 1
8 {} {0.861237257216 0.589771831859 0.0442493796365} O13 65 0.0 1
1 {} {0.761972034347 0.59426956263 0.10482078472} H12 66 0.0 1
8 {} {0.59772235903 0.595288743912 0.745199421993} O14 67 0.0 1
14 {} {0.597989196042 0.659700747921 0.744885690984} Si42 68 0.0 1
8 {} {0.834441568964 0.177360014848 0.0408668187549} O15 69 0.0 1
1 {} {0.433285426471 0.173935716451 0.101233058369} H13 70 0.0 1
8 {} {0.584427057196 0.178723426986 0.714547635683} O16 71 0.0 1
1 {} {0.68371081587 0.17534184988 0.654416999563} H14 72 0.0 1
7 {} {0.44825805217 0.687969614778 0.645965369051} N 73 0.0 1
1 {} {0.435482186133 0.752898511435 0.657252958132} H16 74 0.0 1
9 {} {0.792294486526 0.679002347526 0.717551320724} F4 75 0.0 1
9 {} {0.29601366361 0.679508949291 0.379188099269} F5 76 0.0 1
9 {} {0.547611111856 0.68027390289 0.879065993364} F3 77 0.0 1
9 {} {0.137816460724 0.667367207351 0.569351697828} F1 78 0.0 1
9 {} {0.432736827763 0.791163014899 0.662294986201} F2 79 0.0 1
9 {} {0.563767846684 0.689243546805 0.490774432981} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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Type string atom
UseColor int 0
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@data
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