iterations/neb0_image04_iter29.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848351586082 0.307136487431 0.062925441292} Si1 1 0.0 1
14 {} {0.84871921286 0.385133092146 0.444572105018} Si2 2 0.0 1
14 {} {0.0982835010197 0.307005585387 0.192991272323} Si3 3 0.0 1
14 {} {0.0984642000205 0.383150727702 0.317868916126} Si4 4 0.0 1
14 {} {0.855777205031 0.541383369565 0.436692537907} Si5 5 0.0 1
14 {} {0.103532552211 0.537384325195 0.307227997532} Si6 6 0.0 1
14 {} {0.848535659182 0.458304246405 0.0655958851} Si7 7 0.0 1
14 {} {0.844906408308 0.229315200412 0.442178016859} Si8 8 0.0 1
14 {} {0.0992767402723 0.458325817085 0.192735545223} Si9 9 0.0 1
14 {} {0.0948022283676 0.228572263482 0.313936939245} Si10 10 0.0 1
8 {} {0.35749682897 0.594430891272 0.518512313477} O1 11 0.0 1
14 {} {0.33497685575 0.658784646491 0.526804401982} Si11 12 0.0 1
8 {} {0.111858390802 0.589517632118 0.211455459207} O2 13 0.0 1
1 {} {0.0121627476947 0.593572926005 0.151215895407} H1 14 0.0 1
8 {} {0.333870405122 0.177848162058 0.541175336081} O3 15 0.0 1
1 {} {0.933046004401 0.174757846115 0.601596144762} H2 16 0.0 1
8 {} {0.0835978608508 0.176938816976 0.215929586544} O4 17 0.0 1
1 {} {0.182690582692 0.173339862156 0.155861865108} H3 18 0.0 1
14 {} {0.848710636286 0.307671888755 0.564499233682} Si12 19 0.0 1
14 {} {0.849110679626 0.383664906572 0.939006469753} Si13 20 0.0 1
14 {} {0.0986046998059 0.308123232406 0.693898564673} Si14 21 0.0 1
14 {} {0.0994515470343 0.38621057405 0.812583081459} Si15 22 0.0 1
14 {} {0.848865288066 0.537131104578 0.949433362917} Si16 23 0.0 1
14 {} {0.0991302653835 0.541929796413 0.822857920301} Si17 24 0.0 1
14 {} {0.850067093665 0.464020485087 0.561736695355} Si18 25 0.0 1
14 {} {0.844968548309 0.228520865502 0.942706438323} Si19 26 0.0 1
14 {} {0.0990918989807 0.464959471174 0.692764072721} Si20 27 0.0 1
14 {} {0.0950028165851 0.229415776216 0.814841171048} Si21 28 0.0 1
8 {} {0.362343295723 0.588727723591 0.0464722543985} O5 29 0.0 1
1 {} {0.262238272781 0.593605966201 0.10607715577} H4 30 0.0 1
8 {} {0.12806259652 0.598963869954 0.754765547072} O6 31 0.0 1
1 {} {0.0360450374646 0.623532978833 0.730113493976} H5 32 0.0 1
8 {} {0.333700919734 0.176981797983 0.0411243719762} O7 33 0.0 1
1 {} {0.9328651209 0.173445073102 0.101237377174} H6 34 0.0 1
8 {} {0.0839017965602 0.178636696212 0.714480770375} O8 35 0.0 1
1 {} {0.183388301389 0.175029486693 0.654591830766} H7 36 0.0 1
14 {} {0.348330565482 0.307102522837 0.0629787787954} Si22 37 0.0 1
14 {} {0.349064962414 0.384875528339 0.444062290017} Si23 38 0.0 1
14 {} {0.598379714146 0.30715336819 0.192942419478} Si24 39 0.0 1
14 {} {0.599263710758 0.383205072179 0.31790176637} Si25 40 0.0 1
14 {} {0.354281414695 0.540707321239 0.435159228886} Si26 41 0.0 1
14 {} {0.605916928022 0.538511381289 0.308683189197} Si27 42 0.0 1
14 {} {0.350720406232 0.458302521335 0.066644842837} Si28 43 0.0 1
14 {} {0.344908334496 0.229075608143 0.442047282038} Si29 44 0.0 1
14 {} {0.600544008823 0.458922292001 0.194841638808} Si30 45 0.0 1
14 {} {0.594927234233 0.228696009231 0.313881462395} Si31 46 0.0 1
8 {} {0.852670070843 0.594202562378 0.525922367059} O9 47 0.0 1
1 {} {0.943813720532 0.621452489217 0.522208374793} H8 48 0.0 1
8 {} {0.614186267277 0.589764300032 0.210970957926} O10 49 0.0 1
1 {} {0.513462342322 0.593873113046 0.151378653054} H9 50 0.0 1
8 {} {0.833742174019 0.178148036009 0.541475247317} O11 51 0.0 1
1 {} {0.433058682654 0.17442889386 0.60135121399} H10 52 0.0 1
8 {} {0.58390902662 0.177073560342 0.215843049632} O12 53 0.0 1
1 {} {0.68291273224 0.173472191698 0.155687766461} H11 54 0.0 1
14 {} {0.34835344978 0.307440175464 0.564376647954} Si32 55 0.0 1
14 {} {0.349547457136 0.383739665297 0.939507599472} Si33 56 0.0 1
14 {} {0.598496238151 0.307869647747 0.693490677834} Si34 57 0.0 1
14 {} {0.599279144283 0.385838609787 0.812258784515} Si35 58 0.0 1
14 {} {0.348536115657 0.536720800071 0.95092737425} Si36 59 0.0 1
14 {} {0.596921428757 0.54037525327 0.822435747839} Si37 60 0.0 1
14 {} {0.349744260708 0.463611904581 0.562607256015} Si38 61 0.0 1
14 {} {0.344914415982 0.228499663222 0.942809651913} Si39 62 0.0 1
14 {} {0.600211817428 0.464306300792 0.692484354728} Si40 63 0.0 1
14 {} {0.594903585858 0.229265113813 0.814826946365} Si41 64 0.0 1
8 {} {0.861932201818 0.58937175412 0.0444564016239} O13 65 0.0 1
1 {} {0.762525443222 0.593840384258 0.104812658372} H12 66 0.0 1
8 {} {0.593727921292 0.595482833261 0.743331873521} O14 67 0.0 1
14 {} {0.60061542842 0.660829562026 0.739508499135} Si42 68 0.0 1
8 {} {0.833858148185 0.177021951955 0.0410674926567} O15 69 0.0 1
1 {} {0.432792142649 0.173417260334 0.101208669478} H13 70 0.0 1
8 {} {0.583761961592 0.178404223596 0.714684604723} O16 71 0.0 1
1 {} {0.683180572713 0.174933397338 0.654678279909} H14 72 0.0 1
7 {} {0.463393588875 0.684315469756 0.634079769855} N 73 0.0 1
1 {} {0.440058060307 0.743217548203 0.651341201525} H16 74 0.0 1
9 {} {0.803256200557 0.674877533056 0.721120303928} F4 75 0.0 1
9 {} {0.360882122582 0.67827326465 0.388295479934} F5 76 0.0 1
9 {} {0.555248225167 0.680284127032 0.876110907691} F3 77 0.0 1
9 {} {0.129677311953 0.66842830893 0.555073908276} F1 78 0.0 1
9 {} {0.420619808292 0.7826907382 0.673061491084} F2 79 0.0 1
9 {} {0.589615553526 0.7469384544 0.509248741736} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
@end
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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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@Columns Subset
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