iterations/neb0_image03_iter70.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848469802072 0.307295248208 0.0630729713166} Si1 1 0.0 1
14 {} {0.84875489546 0.385269151244 0.444893592402} Si2 2 0.0 1
14 {} {0.0984538141976 0.307135653409 0.193210315358} Si3 3 0.0 1
14 {} {0.0985007500613 0.383362189886 0.318170724454} Si4 4 0.0 1
14 {} {0.856055453634 0.540905971742 0.436896480244} Si5 5 0.0 1
14 {} {0.103490043921 0.537462438217 0.307527244457} Si6 6 0.0 1
14 {} {0.85059256678 0.458920418347 0.0646073223471} Si7 7 0.0 1
14 {} {0.845265628994 0.229358910344 0.442145180513} Si8 8 0.0 1
14 {} {0.0995116027098 0.458415853125 0.193051733454} Si9 9 0.0 1
14 {} {0.0951683911041 0.228626894609 0.314045905916} Si10 10 0.0 1
8 {} {0.353974868104 0.593109537557 0.522281766397} O1 11 0.0 1
14 {} {0.331437424386 0.657390107899 0.528436486625} Si11 12 0.0 1
8 {} {0.110730825603 0.589765877945 0.211889186564} O2 13 0.0 1
1 {} {0.0110440433993 0.593426012062 0.151333194309} H1 14 0.0 1
8 {} {0.334253857174 0.178053550069 0.541131189008} O3 15 0.0 1
1 {} {0.933320907706 0.174769311053 0.601511376019} H2 16 0.0 1
8 {} {0.0839939403694 0.176915279307 0.21607275512} O4 17 0.0 1
1 {} {0.182882793772 0.173350116245 0.15586393457} H3 18 0.0 1
14 {} {0.849008827059 0.307750383509 0.564642353942} Si12 19 0.0 1
14 {} {0.849532723128 0.383930651293 0.939053247379} Si13 20 0.0 1
14 {} {0.0990847728883 0.308384190953 0.693841559707} Si14 21 0.0 1
14 {} {0.0994142430355 0.386549930093 0.812288861863} Si15 22 0.0 1
14 {} {0.851250159036 0.537825489988 0.949295113626} Si16 23 0.0 1
14 {} {0.102299857953 0.54149092712 0.825054026491} Si17 24 0.0 1
14 {} {0.849967236041 0.463930966533 0.562919611406} Si18 25 0.0 1
14 {} {0.845219012766 0.22855707512 0.942564260933} Si19 26 0.0 1
14 {} {0.0990519215196 0.465293421307 0.693480545372} Si20 27 0.0 1
14 {} {0.0953443467178 0.229516323436 0.814749860247} Si21 28 0.0 1
8 {} {0.363099095413 0.588806796066 0.047809543501} O5 29 0.0 1
1 {} {0.262264884552 0.593902477061 0.106509653592} H4 30 0.0 1
8 {} {0.124494449116 0.598804715103 0.754025814147} O6 31 0.0 1
1 {} {0.0263389424402 0.622214604137 0.736309533179} H5 32 0.0 1
8 {} {0.334117472944 0.17689588405 0.0410253681803} O7 33 0.0 1
1 {} {0.9330384821 0.173439277994 0.101154609448} H6 34 0.0 1
8 {} {0.0843174839213 0.178605920422 0.71456239581} O8 35 0.0 1
1 {} {0.183634631786 0.175042563556 0.6545371591} H7 36 0.0 1
14 {} {0.348339117985 0.307071244525 0.0630497506091} Si22 37 0.0 1
14 {} {0.348921066915 0.385363280896 0.444349871292} Si23 38 0.0 1
14 {} {0.598322408643 0.307296968653 0.193272562342} Si24 39 0.0 1
14 {} {0.599214019297 0.383695747961 0.317901607283} Si25 40 0.0 1
14 {} {0.353910418637 0.540162724151 0.434807051364} Si26 41 0.0 1
14 {} {0.606252059748 0.538365767388 0.308956625455} Si27 42 0.0 1
14 {} {0.35077618903 0.457931390533 0.0673607295858} Si28 43 0.0 1
14 {} {0.345211536825 0.229349819803 0.442004487578} Si29 44 0.0 1
14 {} {0.602097141042 0.459035783958 0.193480770651} Si30 45 0.0 1
14 {} {0.595218744143 0.22869153627 0.314062600122} Si31 46 0.0 1
8 {} {0.853929654485 0.59333623741 0.527664328031} O9 47 0.0 1
1 {} {0.937679512721 0.62241336933 0.51787312966} H8 48 0.0 1
8 {} {0.614446995457 0.590160900254 0.212158719023} O10 49 0.0 1
1 {} {0.513159846616 0.594108484355 0.152948353006} H9 50 0.0 1
8 {} {0.834116593843 0.178082570754 0.541327868845} O11 51 0.0 1
1 {} {0.433452251395 0.174550320976 0.601231752212} H10 52 0.0 1
8 {} {0.584272735957 0.176997292638 0.21601138485} O12 53 0.0 1
1 {} {0.683141096765 0.173508958868 0.155733839294} H11 54 0.0 1
14 {} {0.348655394788 0.307814836877 0.564222110581} Si32 55 0.0 1
14 {} {0.349159983178 0.383668011617 0.939347039672} Si33 56 0.0 1
14 {} {0.598636012789 0.307908167489 0.693411086301} Si34 57 0.0 1
14 {} {0.599269316278 0.385758692385 0.812546272284} Si35 58 0.0 1
14 {} {0.351252461284 0.53652615865 0.952481256595} Si36 59 0.0 1
14 {} {0.598979519773 0.53966258666 0.824183001498} Si37 60 0.0 1
14 {} {0.348936843535 0.463782220273 0.563348265805} Si38 61 0.0 1
14 {} {0.345168463109 0.228466959079 0.942672095672} Si39 62 0.0 1
14 {} {0.599498020401 0.464063566126 0.692721833766} Si40 63 0.0 1
14 {} {0.595105894145 0.229271846627 0.814743981513} Si41 64 0.0 1
8 {} {0.861811410128 0.590118568148 0.0448699326974} O13 65 0.0 1
1 {} {0.761513890514 0.594309469315 0.104760858066} H12 66 0.0 1
8 {} {0.593397870052 0.594399890554 0.743455157124} O14 67 0.0 1
14 {} {0.597112612027 0.658892736124 0.74327283537} Si42 68 0.0 1
8 {} {0.834152223333 0.176967944278 0.0409102650422} O15 69 0.0 1
1 {} {0.433031409755 0.173437478901 0.101266609308} H13 70 0.0 1
8 {} {0.584251647457 0.178289413885 0.714754313144} O16 71 0.0 1
1 {} {0.683525354036 0.174904060971 0.65462208319} H14 72 0.0 1
7 {} {0.447829508991 0.683450307122 0.644645405239} N 73 0.0 1
1 {} {0.43822604279 0.725514651882 0.650064376107} H16 74 0.0 1
9 {} {0.797486156262 0.674781858289 0.717762483352} F4 75 0.0 1
9 {} {0.367023956812 0.67966689645 0.392938782455} F5 76 0.0 1
9 {} {0.560244558556 0.679249490804 0.880328328972} F3 77 0.0 1
9 {} {0.124015324277 0.667786498769 0.546040040095} F1 78 0.0 1
9 {} {0.456518717117 0.786541520743 0.637144002878} F2 79 0.0 1
9 {} {0.581398429016 0.764603967338 0.51357864505} 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
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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