iterations/neb0_image07_iter31.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 {} {0.849077973061 0.307643184751 0.0627520607298} Si1 1 0.0 1
14 {} {0.849634724079 0.385220182602 0.44448907588} Si2 2 0.0 1
14 {} {0.0990033718337 0.307368753525 0.192659692977} Si3 3 0.0 1
14 {} {0.0989657056037 0.383477729365 0.317559014913} Si4 4 0.0 1
14 {} {0.85753208396 0.541721949076 0.437477671812} Si5 5 0.0 1
14 {} {0.10384974652 0.53779461854 0.306952439353} Si6 6 0.0 1
14 {} {0.848082199625 0.458861032272 0.0661027490294} Si7 7 0.0 1
14 {} {0.845444937445 0.229723390374 0.44213026942} Si8 8 0.0 1
14 {} {0.0995372421552 0.458631389792 0.192451612302} Si9 9 0.0 1
14 {} {0.095249825941 0.228980330653 0.313832471015} Si10 10 0.0 1
8 {} {0.361510673635 0.596364941324 0.51445744693} O1 11 0.0 1
14 {} {0.338280538393 0.660950531532 0.519697525153} Si11 12 0.0 1
8 {} {0.112216333853 0.589590263108 0.210059420196} O2 13 0.0 1
1 {} {0.0125367292305 0.593744740793 0.149932613231} H1 14 0.0 1
8 {} {0.334468760324 0.178025892008 0.54063868278} O3 15 0.0 1
1 {} {0.933427779305 0.175151524636 0.601251234588} H2 16 0.0 1
8 {} {0.084141208678 0.177232888713 0.215977821758} O4 17 0.0 1
1 {} {0.183155017173 0.173753798483 0.15582595041} H3 18 0.0 1
14 {} {0.849545312227 0.307969845954 0.56488291632} Si12 19 0.0 1
14 {} {0.849416637614 0.384312620223 0.939218077255} Si13 20 0.0 1
14 {} {0.0992946134549 0.308944171874 0.694289692492} Si14 21 0.0 1
14 {} {0.100039503122 0.387327712656 0.81300478875} Si15 22 0.0 1
14 {} {0.85078651766 0.537113024698 0.949702246807} Si16 23 0.0 1
14 {} {0.10070973913 0.541996882657 0.823731465447} Si17 24 0.0 1
14 {} {0.850892311172 0.464202588432 0.560896395416} Si18 25 0.0 1
14 {} {0.845466294532 0.22898441725 0.942587330669} Si19 26 0.0 1
14 {} {0.100144508595 0.465952725984 0.691691119625} Si20 27 0.0 1
14 {} {0.0955985429949 0.230052842282 0.814934917644} Si21 28 0.0 1
8 {} {0.36401126974 0.58909778897 0.0464628477372} O5 29 0.0 1
1 {} {0.263332427462 0.593757756566 0.105857369507} H4 30 0.0 1
8 {} {0.125589591202 0.603249479449 0.77597281016} O6 31 0.0 1
1 {} {0.0739158838626 0.624071863024 0.710697631554} H5 32 0.0 1
8 {} {0.33432318647 0.17740395475 0.0410429683815} O7 33 0.0 1
1 {} {0.933398516564 0.173895637468 0.101108532231} H6 34 0.0 1
8 {} {0.0844951541591 0.179371559576 0.714133639912} O8 35 0.0 1
1 {} {0.184013900008 0.175706127955 0.654304144929} H7 36 0.0 1
14 {} {0.349106929402 0.307631993683 0.0628343024306} Si22 37 0.0 1
14 {} {0.349632943058 0.385116494351 0.443624016642} Si23 38 0.0 1
14 {} {0.599150870782 0.307789816592 0.192655259365} Si24 39 0.0 1
14 {} {0.600205723819 0.383729754988 0.318098106629} Si25 40 0.0 1
14 {} {0.354726043341 0.542008078298 0.434556609171} Si26 41 0.0 1
14 {} {0.606536334406 0.539882007738 0.310391937627} Si27 42 0.0 1
14 {} {0.352519850905 0.458843024021 0.0678506157075} Si28 43 0.0 1
14 {} {0.345245510572 0.229478816463 0.441948169222} Si29 44 0.0 1
14 {} {0.601752225128 0.459972139133 0.196762568389} Si30 45 0.0 1
14 {} {0.595401644946 0.229359823643 0.313927165668} Si31 46 0.0 1
8 {} {0.862567445226 0.59256746965 0.534082544989} O9 47 0.0 1
1 {} {0.94660253272 0.621395760148 0.525769217952} H8 48 0.0 1
8 {} {0.614436716904 0.591080056112 0.212066460957} O10 49 0.0 1
1 {} {0.514288435258 0.594446969157 0.151643605598} H9 50 0.0 1
8 {} {0.83423095164 0.178350117824 0.541016639011} O11 51 0.0 1
1 {} {0.433541358932 0.174685056553 0.600895586603} H10 52 0.0 1
8 {} {0.584551508942 0.177664249827 0.215918921896} O12 53 0.0 1
1 {} {0.68350755196 0.174121221549 0.155730746539} H11 54 0.0 1
14 {} {0.348833144935 0.307793618823 0.564691983952} Si32 55 0.0 1
14 {} {0.350426484112 0.384471231155 0.939830114451} Si33 56 0.0 1
14 {} {0.599131582039 0.308375385111 0.69356124218} Si34 57 0.0 1
14 {} {0.599872283364 0.386436434401 0.812205010863} Si35 58 0.0 1
14 {} {0.350224828336 0.536829683726 0.951663421118} Si36 59 0.0 1
14 {} {0.599173253771 0.539940427059 0.823294052221} Si37 60 0.0 1
14 {} {0.350693656863 0.464364254048 0.561714967839} Si38 61 0.0 1
14 {} {0.345570234108 0.228973726041 0.942712023363} Si39 62 0.0 1
14 {} {0.60110265609 0.464644666532 0.691749716663} Si40 63 0.0 1
14 {} {0.595456944038 0.229697110593 0.8147440233} Si41 64 0.0 1
8 {} {0.861799895256 0.589762864915 0.043738241118} O13 65 0.0 1
1 {} {0.763001113592 0.594087589502 0.104710387678} H12 66 0.0 1
8 {} {0.596813675422 0.595615931059 0.744736661871} O14 67 0.0 1
14 {} {0.598865692343 0.66005712727 0.744113904512} Si42 68 0.0 1
8 {} {0.834429983144 0.17741878321 0.0409122490258} O15 69 0.0 1
1 {} {0.433347286385 0.173985380212 0.101214067723} H13 70 0.0 1
8 {} {0.584336715932 0.178817060473 0.714499449395} O16 71 0.0 1
1 {} {0.683683114712 0.175418018126 0.65443142724} H14 72 0.0 1
7 {} {0.449972941529 0.686189693973 0.643923027394} N 73 0.0 1
1 {} {0.438603957786 0.750848777721 0.653042192617} H16 74 0.0 1
9 {} {0.794086532335 0.678929090429 0.719972968037} F4 75 0.0 1
9 {} {0.291885201089 0.677472499865 0.381673836708} F5 76 0.0 1
9 {} {0.547792804379 0.680287831891 0.878333373942} F3 77 0.0 1
9 {} {0.134342324314 0.667246031886 0.573604920648} F1 78 0.0 1
9 {} {0.434440012875 0.789366400158 0.661406664149} F2 79 0.0 1
9 {} {0.569063078852 0.691633687998 0.489232270882} F6 80 0.0 1
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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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Key int 0
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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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UseColor int 0
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@data
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