./iterations/neb0_image05_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848645270593 0.307329778122 0.0630417757529} Si1 1 0.0 1
14 {} {0.849194726555 0.385184326898 0.44455165874} Si2 2 0.0 1
14 {} {0.0985655712709 0.307153533807 0.192677629995} Si3 3 0.0 1
14 {} {0.0987088083079 0.383296861287 0.317690940349} Si4 4 0.0 1
14 {} {0.8571518399 0.54160657242 0.436523235091} Si5 5 0.0 1
14 {} {0.102932055868 0.537344961337 0.30688374447} Si6 6 0.0 1
14 {} {0.847622162775 0.458639579086 0.066177702437} Si7 7 0.0 1
14 {} {0.845070128553 0.229485972011 0.441993581606} Si8 8 0.0 1
14 {} {0.0992487798383 0.458414465852 0.192149466609} Si9 9 0.0 1
14 {} {0.0949338234636 0.228732551256 0.314072064798} Si10 10 0.0 1
8 {} {0.3535059509 0.593682156957 0.520263062033} O1 11 0.0 1
14 {} {0.329724567234 0.657371117777 0.522769988147} Si11 12 0.0 1
8 {} {0.112061905821 0.589711479525 0.211054444665} O2 13 0.0 1
1 {} {0.0125338945254 0.593613283221 0.150709248761} H1 14 0.0 1
8 {} {0.334046004917 0.177895729634 0.540959779171} O3 15 0.0 1
1 {} {0.933170347742 0.174935594692 0.601478971368} H2 16 0.0 1
8 {} {0.0837716480281 0.17703915245 0.215930630234} O4 17 0.0 1
1 {} {0.182859948381 0.173527087558 0.155839440465} H3 18 0.0 1
14 {} {0.84898893165 0.307822486695 0.564756053772} Si12 19 0.0 1
14 {} {0.849230093091 0.383968817922 0.939143880828} Si13 20 0.0 1
14 {} {0.0987626492123 0.308494543681 0.693973398319} Si14 21 0.0 1
14 {} {0.0997530408592 0.386690365806 0.81255573504} Si15 22 0.0 1
14 {} {0.848883703082 0.537045145211 0.949107081305} Si16 23 0.0 1
14 {} {0.099010614402 0.541512932379 0.824678872631} Si17 24 0.0 1
14 {} {0.850522383274 0.464028680489 0.561823649248} Si18 25 0.0 1
14 {} {0.845113428567 0.22870222864 0.942503451062} Si19 26 0.0 1
14 {} {0.099469138007 0.464667986503 0.691026414746} Si20 27 0.0 1
14 {} {0.0951963376059 0.229692198634 0.815040316207} Si21 28 0.0 1
8 {} {0.362614542844 0.58902630298 0.0463913974785} O5 29 0.0 1
1 {} {0.262531865335 0.593583894115 0.105981133636} H4 30 0.0 1
8 {} {0.127065972592 0.60031447605 0.76290744028} O6 31 0.0 1
1 {} {0.0502025717424 0.625053064742 0.721315650354} H5 32 0.0 1
8 {} {0.333911817187 0.177132596237 0.0411164202398} O7 33 0.0 1
1 {} {0.933046948842 0.173656087339 0.10120696059} H6 34 0.0 1
8 {} {0.084114572746 0.178917809895 0.714352921679} O8 35 0.0 1
1 {} {0.183614672056 0.175330788329 0.654481048894} H7 36 0.0 1
14 {} {0.348639171955 0.307323619865 0.0631238568998} Si22 37 0.0 1
14 {} {0.349351018182 0.384773625594 0.443831198956} Si23 38 0.0 1
14 {} {0.598706159363 0.307445624299 0.19266179191} Si24 39 0.0 1
14 {} {0.599681658112 0.383578210452 0.31790364048} Si25 40 0.0 1
14 {} {0.352976459018 0.539273066793 0.432859907123} Si26 41 0.0 1
14 {} {0.606577884996 0.539153492102 0.309805005955} Si27 42 0.0 1
14 {} {0.351788278905 0.458557397276 0.0675024494777} Si28 43 0.0 1
14 {} {0.344995599637 0.229229033909 0.44180789146} Si29 44 0.0 1
14 {} {0.600778179095 0.459552288698 0.195988615897} Si30 45 0.0 1
14 {} {0.595079187922 0.228958578814 0.31411649715} Si31 46 0.0 1
8 {} {0.855762959292 0.593884237598 0.529164501262} O9 47 0.0 1
1 {} {0.945844116944 0.62102253195 0.524778102747} H8 48 0.0 1
8 {} {0.614275117524 0.590410022565 0.210898404181} O10 49 0.0 1
1 {} {0.513875449747 0.594050923453 0.150849410165} H9 50 0.0 1
8 {} {0.833884054441 0.178222740905 0.541324615691} O11 51 0.0 1
1 {} {0.433175078707 0.174547793557 0.601184190306} H10 52 0.0 1
8 {} {0.58411998402 0.177298200298 0.215860124233} O12 53 0.0 1
1 {} {0.68311967938 0.173748790242 0.155696365859} H11 54 0.0 1
14 {} {0.348423356998 0.307552182926 0.56471083138} Si32 55 0.0 1
14 {} {0.3499700308 0.384037327599 0.939592119306} Si33 56 0.0 1
14 {} {0.598705245002 0.308066137873 0.693260607565} Si34 57 0.0 1
14 {} {0.599532994021 0.386053757674 0.812194587831} Si35 58 0.0 1
14 {} {0.350289054827 0.536765832405 0.950593100956} Si36 59 0.0 1
14 {} {0.59799321304 0.539943628349 0.824123213028} Si37 60 0.0 1
14 {} {0.350384751269 0.463193168649 0.562954196802} Si38 61 0.0 1
14 {} {0.345100654005 0.228700759588 0.942632860793} Si39 62 0.0 1
14 {} {0.600680105624 0.464478959896 0.691456289754} Si40 63 0.0 1
14 {} {0.59504420793 0.229451309429 0.814983129941} Si41 64 0.0 1
8 {} {0.862326081102 0.589650768611 0.0440556922897} O13 65 0.0 1
1 {} {0.76308279555 0.593663091278 0.104553064131} H12 66 0.0 1
8 {} {0.591496252595 0.595834718865 0.742446734668} O14 67 0.0 1
14 {} {0.605511496481 0.659885384737 0.741550321251} Si42 68 0.0 1
8 {} {0.834027768525 0.177156673915 0.0410362416583} O15 69 0.0 1
1 {} {0.433008002305 0.17366614136 0.101211193956} H13 70 0.0 1
8 {} {0.583935541576 0.178576044877 0.714587594321} O16 71 0.0 1
1 {} {0.683355149511 0.175166368796 0.654570841414} H14 72 0.0 1
7 {} {0.472282510806 0.685824856007 0.624980882025} N 73 0.0 1
1 {} {0.438745196292 0.74767765305 0.64993092254} H16 74 0.0 1
9 {} {0.804255824024 0.677284411149 0.720128036421} F4 75 0.0 1
9 {} {0.341385173797 0.678251250551 0.383926760325} F5 76 0.0 1
9 {} {0.549039655847 0.68092970438 0.875408278678} F3 77 0.0 1
9 {} {0.127462758885 0.668106561236 0.565544452544} F1 78 0.0 1
9 {} {0.426329982171 0.788596404102 0.6711679898} F2 79 0.0 1
9 {} {0.575264106046 0.724286426458 0.516165608551} 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
@Columns AsymmetricBond
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
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end