iterations/neb0_image08_iter36.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 {} {0.849321757598 0.307768891734 0.062655395928} Si1 1 0.0 1
14 {} {0.849892420929 0.385231139982 0.444377974351} Si2 2 0.0 1
14 {} {0.0992265379954 0.307496674422 0.192616565015} Si3 3 0.0 1
14 {} {0.0992123902065 0.383518642089 0.317659284298} Si4 4 0.0 1
14 {} {0.858491219373 0.542188156184 0.438553233513} Si5 5 0.0 1
14 {} {0.104360038731 0.53793317389 0.306281383436} Si6 6 0.0 1
14 {} {0.848161186697 0.458852125896 0.0662951757761} Si7 7 0.0 1
14 {} {0.845628240773 0.229820915866 0.442183733257} Si8 8 0.0 1
14 {} {0.0996071549384 0.458672265834 0.192714172082} Si9 9 0.0 1
14 {} {0.0953988492873 0.229076411253 0.313723416742} Si10 10 0.0 1
8 {} {0.357075988346 0.595698527042 0.51607528836} O1 11 0.0 1
14 {} {0.348916314294 0.661815889552 0.51798166297} Si11 12 0.0 1
8 {} {0.112678485691 0.589452410739 0.209145345284} O2 13 0.0 1
1 {} {0.0125878642319 0.594040843132 0.149585850492} H1 14 0.0 1
8 {} {0.334614299956 0.178085974146 0.540524264083} O3 15 0.0 1
1 {} {0.933539938059 0.175202060753 0.601153606703} H2 16 0.0 1
8 {} {0.0842970878923 0.177342572787 0.215946003622} O4 17 0.0 1
1 {} {0.183301794871 0.17380580263 0.155814020207} H3 18 0.0 1
14 {} {0.849796321804 0.308064487104 0.564973152678} Si12 19 0.0 1
14 {} {0.849539823681 0.38441451291 0.939045134507} Si13 20 0.0 1
14 {} {0.0995258396677 0.309216662058 0.694438436585} Si14 21 0.0 1
14 {} {0.100255333803 0.387701170804 0.813077062706} Si15 22 0.0 1
14 {} {0.851621324185 0.537213331527 0.950668178016} Si16 23 0.0 1
14 {} {0.102023114716 0.542297835567 0.822182502308} Si17 24 0.0 1
14 {} {0.8509033626 0.464260564929 0.56047301189} Si18 25 0.0 1
14 {} {0.845640527234 0.229093506295 0.942584077837} Si19 26 0.0 1
14 {} {0.100592613904 0.466273979373 0.69115890148} Si20 27 0.0 1
14 {} {0.0957692093627 0.230216209921 0.814919581599} Si21 28 0.0 1
8 {} {0.363886730729 0.589192439517 0.046603196541} O5 29 0.0 1
1 {} {0.263426145601 0.59395269313 0.106365532581} H4 30 0.0 1
8 {} {0.115941250484 0.603919681776 0.779249407407} O6 31 0.0 1
1 {} {0.0918889697205 0.625148237819 0.705718381915} H5 32 0.0 1
8 {} {0.334522408254 0.177576218755 0.0410720799016} O7 33 0.0 1
1 {} {0.933568966512 0.173968345479 0.101064331514} H6 34 0.0 1
8 {} {0.0846672142196 0.17962168072 0.714000211043} O8 35 0.0 1
1 {} {0.184213195541 0.175839990965 0.654233688729} H7 36 0.0 1
14 {} {0.349303549311 0.307786670025 0.0627609634639} Si22 37 0.0 1
14 {} {0.349759675184 0.385214532229 0.443579172246} Si23 38 0.0 1
14 {} {0.599378526957 0.307951210549 0.192574679213} Si24 39 0.0 1
14 {} {0.600382278466 0.383850842343 0.3182188865} Si25 40 0.0 1
14 {} {0.354335688202 0.542127719886 0.435143910737} Si26 41 0.0 1
14 {} {0.60671604969 0.540437485799 0.310454993144} Si27 42 0.0 1
14 {} {0.3529812204 0.458825824518 0.0682655851498} Si28 43 0.0 1
14 {} {0.345344816278 0.229558641697 0.441988884022} Si29 44 0.0 1
14 {} {0.602144109225 0.460278865763 0.197570986788} Si30 45 0.0 1
14 {} {0.595565568828 0.229513593121 0.313884517867} Si31 46 0.0 1
8 {} {0.867874093669 0.591832190279 0.536277484786} O9 47 0.0 1
1 {} {0.948695539828 0.621892073514 0.528273089241} H8 48 0.0 1
8 {} {0.615281895036 0.591226880003 0.211465130018} O10 49 0.0 1
1 {} {0.514564445416 0.594952532703 0.151782810556} H9 50 0.0 1
8 {} {0.834375120352 0.178431546482 0.540911335966} O11 51 0.0 1
1 {} {0.433668348982 0.174691557603 0.600769596682} H10 52 0.0 1
8 {} {0.584742265402 0.177846450751 0.215911345327} O12 53 0.0 1
1 {} {0.683686655325 0.174242398195 0.155745298082} H11 54 0.0 1
14 {} {0.348954913223 0.307911202241 0.564695830847} Si32 55 0.0 1
14 {} {0.350710889018 0.384625883968 0.939728141628} Si33 56 0.0 1
14 {} {0.599254737351 0.308528504976 0.693572567464} Si34 57 0.0 1
14 {} {0.600036860907 0.38657594235 0.812318028939} Si35 58 0.0 1
14 {} {0.352023832242 0.536948396092 0.952627930594} Si36 59 0.0 1
14 {} {0.600181127768 0.540785365181 0.820893270324} Si37 60 0.0 1
14 {} {0.351045401984 0.464605425516 0.560891996331} Si38 61 0.0 1
14 {} {0.345785887922 0.229093558984 0.94271890268} Si39 62 0.0 1
14 {} {0.601139008904 0.464717435566 0.691367956951} Si40 63 0.0 1
14 {} {0.595633389659 0.229827252833 0.814679067974} Si41 64 0.0 1
8 {} {0.861440163058 0.589845364814 0.0438569735517} O13 65 0.0 1
1 {} {0.762846963755 0.594351397082 0.10515928814} H12 66 0.0 1
8 {} {0.597272859594 0.596248793426 0.744639340184} O14 67 0.0 1
14 {} {0.593273365682 0.661453423521 0.745683556226} Si42 68 0.0 1
8 {} {0.834589305304 0.17757809237 0.0409156185949} O15 69 0.0 1
1 {} {0.433540373198 0.174091423589 0.101217295715} H13 70 0.0 1
8 {} {0.58447884637 0.178989927764 0.71441254163} O16 71 0.0 1
1 {} {0.683824018906 0.175495392484 0.654377230286} H14 72 0.0 1
7 {} {0.441133884761 0.687825961455 0.650940839742} N 73 0.0 1
1 {} {0.439784076488 0.751389637634 0.653137538838} H16 74 0.0 1
9 {} {0.789504471893 0.679343468347 0.71996086893} F4 75 0.0 1
9 {} {0.274629349267 0.679623334739 0.384774554308} F5 76 0.0 1
9 {} {0.548121386908 0.679688759418 0.882754122597} F3 77 0.0 1
9 {} {0.140396882533 0.664812081603 0.578034711648} F1 78 0.0 1
9 {} {0.435575692046 0.789908937778 0.659952034655} F2 79 0.0 1
9 {} {0.557971268377 0.675534290878 0.470249232016} 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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@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