iterations/neb0_image08_iter3.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849375788796 0.307927589859 0.0623743055535} Si1 1 0.0 1
14 {} {0.850056118178 0.385352877111 0.44425092901} Si2 2 0.0 1
14 {} {0.0992938970355 0.307635584884 0.192416489134} Si3 3 0.0 1
14 {} {0.0996009777429 0.38356859566 0.317658607737} Si4 4 0.0 1
14 {} {0.859791168475 0.542949986082 0.439431999686} Si5 5 0.0 1
14 {} {0.103017930452 0.537673245813 0.30480247132} Si6 6 0.0 1
14 {} {0.846972787746 0.45911282465 0.0666052261235} Si7 7 0.0 1
14 {} {0.845766292165 0.230011047728 0.442232359479} Si8 8 0.0 1
14 {} {0.0992292859 0.458620505698 0.191978962284} Si9 9 0.0 1
14 {} {0.0955261219525 0.229230722174 0.313678815504} Si10 10 0.0 1
8 {} {0.3222472293 0.589404598545 0.530017056146} O1 11 0.0 1
14 {} {0.347660298537 0.655246921011 0.519165214122} Si11 12 0.0 1
8 {} {0.11300446455 0.589667509614 0.208761295256} O2 13 0.0 1
1 {} {0.01301243646 0.594308782469 0.148972954298} H1 14 0.0 1
8 {} {0.334672080946 0.178058029259 0.540357257645} O3 15 0.0 1
1 {} {0.933586235298 0.175298624025 0.601035073662} H2 16 0.0 1
8 {} {0.0844166333706 0.177477045561 0.215964645113} O4 17 0.0 1
1 {} {0.18337546096 0.173935121021 0.155819355396} H3 18 0.0 1
14 {} {0.850047082907 0.308275072974 0.565020859275} Si12 19 0.0 1
14 {} {0.849438906036 0.384662907045 0.93890958913} Si13 20 0.0 1
14 {} {0.0996401254293 0.309522757884 0.694750099068} Si14 21 0.0 1
14 {} {0.100603544668 0.388161493765 0.813089294295} Si15 22 0.0 1
14 {} {0.852645334946 0.537633041636 0.950633421968} Si16 23 0.0 1
14 {} {0.103788345601 0.542979721716 0.820410020697} Si17 24 0.0 1
14 {} {0.851431274502 0.46444206802 0.560364134142} Si18 25 0.0 1
14 {} {0.845739912192 0.229248184859 0.94251529694} Si19 26 0.0 1
14 {} {0.101187142127 0.46638421485 0.690556663425} Si20 27 0.0 1
14 {} {0.0959302557397 0.230444758881 0.814937973989} Si21 28 0.0 1
8 {} {0.363288334891 0.589573416041 0.0466687982714} O5 29 0.0 1
1 {} {0.263199729351 0.5941165998 0.107030418483} H4 30 0.0 1
8 {} {0.109442392054 0.602405943046 0.77624668549} O6 31 0.0 1
1 {} {0.0977786435463 0.626668884567 0.710682267114} H5 32 0.0 1
8 {} {0.334718554198 0.177772142021 0.0410451733903} O7 33 0.0 1
1 {} {0.93366946291 0.174134507802 0.101051654242} H6 34 0.0 1
8 {} {0.0849130812901 0.179875909087 0.713960211674} O8 35 0.0 1
1 {} {0.184368972039 0.176060300153 0.654131049105} H7 36 0.0 1
14 {} {0.349457206043 0.307959915795 0.0625311088374} Si22 37 0.0 1
14 {} {0.350197682227 0.384648117994 0.443500497459} Si23 38 0.0 1
14 {} {0.599512246856 0.308161809666 0.192445326389} Si24 39 0.0 1
14 {} {0.600538136808 0.384212833066 0.317794490064} Si25 40 0.0 1
14 {} {0.349695761175 0.539826339756 0.43586747241} Si26 41 0.0 1
14 {} {0.606065581174 0.542863649065 0.313536931231} Si27 42 0.0 1
14 {} {0.354017877301 0.458859206487 0.0688120044708} Si28 43 0.0 1
14 {} {0.345358166422 0.229631697916 0.44212281795} Si29 44 0.0 1
14 {} {0.602015530277 0.461630450906 0.200009363135} Si30 45 0.0 1
14 {} {0.595598827599 0.229724046625 0.313897238292} Si31 46 0.0 1
8 {} {0.871097823255 0.591567517883 0.538070808896} O9 47 0.0 1
1 {} {0.952640963667 0.621460385349 0.535064061239} H8 48 0.0 1
8 {} {0.617842356599 0.59093632636 0.20786735135} O10 49 0.0 1
1 {} {0.515194043923 0.595532010799 0.150383662449} H9 50 0.0 1
8 {} {0.834425988268 0.178574546447 0.540836099096} O11 51 0.0 1
1 {} {0.433621062671 0.174725381296 0.600667664064} H10 52 0.0 1
8 {} {0.584857034053 0.178055969432 0.215905672154} O12 53 0.0 1
1 {} {0.683834362447 0.174433086389 0.155784812898} H11 54 0.0 1
14 {} {0.348914876947 0.30779978107 0.564783184366} Si32 55 0.0 1
14 {} {0.351341546669 0.384798257198 0.939523870564} Si33 56 0.0 1
14 {} {0.599344066171 0.308681613462 0.693488712649} Si34 57 0.0 1
14 {} {0.600291591708 0.386792377282 0.811918682125} Si35 58 0.0 1
14 {} {0.353780818469 0.537154116318 0.953322353015} Si36 59 0.0 1
14 {} {0.600551103528 0.541426890314 0.819015197796} Si37 60 0.0 1
14 {} {0.351197357252 0.463094387839 0.560770332601} Si38 61 0.0 1
14 {} {0.345906407235 0.229284300354 0.942695511357} Si39 62 0.0 1
14 {} {0.601348245361 0.464948554824 0.690554491182} Si40 63 0.0 1
14 {} {0.59575512281 0.230003417361 0.814674946123} Si41 64 0.0 1
8 {} {0.862013214589 0.59019966526 0.0436839743714} O13 65 0.0 1
1 {} {0.763133123079 0.594205027051 0.105656678432} H12 66 0.0 1
8 {} {0.595131650026 0.596898080266 0.742774151457} O14 67 0.0 1
14 {} {0.593738121468 0.662270914475 0.741085516551} Si42 68 0.0 1
8 {} {0.834725039701 0.177744826101 0.0408864116471} O15 69 0.0 1
1 {} {0.433727362978 0.174258027181 0.10117805301} H13 70 0.0 1
8 {} {0.584602496178 0.179200747356 0.714361798553} O16 71 0.0 1
1 {} {0.683901969719 0.175693932954 0.654301947599} H14 72 0.0 1
7 {} {0.456903183464 0.687232005076 0.634867336241} N 73 0.0 1
1 {} {0.443560754648 0.748770441109 0.645671854803} H16 74 0.0 1
9 {} {0.791690281331 0.679864717615 0.721913866422} F4 75 0.0 1
9 {} {0.28917459322 0.682254546166 0.395390904804} F5 76 0.0 1
9 {} {0.542422914204 0.680282375625 0.877397449576} F3 77 0.0 1
9 {} {0.141870633693 0.663735331301 0.581233430968} F1 78 0.0 1
9 {} {0.435243500219 0.791488819693 0.663039911925} F2 79 0.0 1
9 {} {0.547365753802 0.675706329917 0.467436752698} 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
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@data
@end