iterations/neb0_image06_iter51.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849124678154 0.307636997773 0.0633791537089} Si1 1 0.0 1
14 {} {0.84981071333 0.38518586059 0.444010372373} Si2 2 0.0 1
14 {} {0.0990795897751 0.307460760722 0.192249474205} Si3 3 0.0 1
14 {} {0.0991270533348 0.383569355907 0.318260606095} Si4 4 0.0 1
14 {} {0.856409756422 0.5405716119 0.436916328472} Si5 5 0.0 1
14 {} {0.102678745273 0.537549088761 0.307221969184} Si6 6 0.0 1
14 {} {0.849846333972 0.458929206316 0.0658760573037} Si7 7 0.0 1
14 {} {0.845336309431 0.229717943511 0.442004165991} Si8 8 0.0 1
14 {} {0.0997578861548 0.458639643009 0.191974959087} Si9 9 0.0 1
14 {} {0.09517602814 0.228977618856 0.314051860557} Si10 10 0.0 1
8 {} {0.354950263393 0.592953726978 0.51883734795} O1 11 0.0 1
14 {} {0.318455082413 0.655525381446 0.520763089632} Si11 12 0.0 1
8 {} {0.111300298841 0.590143995505 0.211549146463} O2 13 0.0 1
1 {} {0.0122232687754 0.593203176727 0.150348574741} H1 14 0.0 1
8 {} {0.334614337452 0.178078093945 0.540621731313} O3 15 0.0 1
1 {} {0.933402747184 0.175240893332 0.601316787346} H2 16 0.0 1
8 {} {0.0842547978212 0.177143998386 0.216130037204} O4 17 0.0 1
1 {} {0.183084919694 0.173834673539 0.15580968742} H3 18 0.0 1
14 {} {0.849415413765 0.307995462669 0.565423216326} Si12 19 0.0 1
14 {} {0.849545132486 0.384187676025 0.938394511019} Si13 20 0.0 1
14 {} {0.0993657350379 0.308990272556 0.693584264456} Si14 21 0.0 1
14 {} {0.100102476883 0.38742895796 0.813303583223} Si15 22 0.0 1
14 {} {0.850461661843 0.537763118759 0.948114243006} Si16 23 0.0 1
14 {} {0.103902821304 0.542283922498 0.825910072245} Si17 24 0.0 1
14 {} {0.850994881992 0.463803533046 0.563343463448} Si18 25 0.0 1
14 {} {0.845333813465 0.228964662358 0.942436083545} Si19 26 0.0 1
14 {} {0.099831269828 0.466489913948 0.691919223199} Si20 27 0.0 1
14 {} {0.0955325951216 0.229997308454 0.815131970225} Si21 28 0.0 1
8 {} {0.364414274576 0.589186496104 0.0464663430903} O5 29 0.0 1
1 {} {0.263850288877 0.593666948135 0.105506259284} H4 30 0.0 1
8 {} {0.141322108112 0.602336676685 0.768239721491} O6 31 0.0 1
1 {} {0.0518004064217 0.620426961884 0.72032193212} H5 32 0.0 1
8 {} {0.334392886911 0.177282140649 0.0409349679163} O7 33 0.0 1
1 {} {0.933319955802 0.173958481503 0.101110770835} H6 34 0.0 1
8 {} {0.0846075108581 0.179187111321 0.714368919345} O8 35 0.0 1
1 {} {0.183923427583 0.175737186439 0.654331827929} H7 36 0.0 1
14 {} {0.349115046873 0.307645732151 0.0634234407714} Si22 37 0.0 1
14 {} {0.349099123116 0.385585081944 0.443616582937} Si23 38 0.0 1
14 {} {0.599090974062 0.307745456085 0.192280813465} Si24 39 0.0 1
14 {} {0.599894791959 0.383831228418 0.318761827725} Si25 40 0.0 1
14 {} {0.354629986297 0.538032386654 0.430111956755} Si26 41 0.0 1
14 {} {0.607983297984 0.538933324367 0.309083003544} Si27 42 0.0 1
14 {} {0.351622457734 0.458460837372 0.0685958023975} Si28 43 0.0 1
14 {} {0.345226357248 0.22959797386 0.441811962263} Si29 44 0.0 1
14 {} {0.601940422865 0.459488933895 0.194053267958} Si30 45 0.0 1
14 {} {0.595337225507 0.229283718905 0.314144179312} Si31 46 0.0 1
8 {} {0.857758938848 0.592439760288 0.53315697532} O9 47 0.0 1
1 {} {0.940156401373 0.621162047831 0.5197900099} H8 48 0.0 1
8 {} {0.613711727329 0.591331545092 0.21315694583} O10 49 0.0 1
1 {} {0.513675645738 0.593755264857 0.152362326893} H9 50 0.0 1
8 {} {0.834357119018 0.178261927568 0.540949010231} O11 51 0.0 1
1 {} {0.433581817546 0.174851183571 0.600959677824} H10 52 0.0 1
8 {} {0.584615185397 0.177528306642 0.216028045624} O12 53 0.0 1
1 {} {0.683427496868 0.174181813368 0.155710536868} H11 54 0.0 1
14 {} {0.348888103399 0.308097222344 0.564969690024} Si32 55 0.0 1
14 {} {0.350041740251 0.384330940042 0.939179351042} Si33 56 0.0 1
14 {} {0.599002270396 0.308378469205 0.692966810795} Si34 57 0.0 1
14 {} {0.599442759106 0.386294403667 0.813122024125} Si35 58 0.0 1
14 {} {0.349984021444 0.536345625184 0.952039492859} Si36 59 0.0 1
14 {} {0.597430778868 0.538930181473 0.825053787154} Si37 60 0.0 1
14 {} {0.349655758805 0.464035938002 0.563990366548} Si38 61 0.0 1
14 {} {0.345502991535 0.228943169531 0.94258183815} Si39 62 0.0 1
14 {} {0.600468750548 0.464410800106 0.690592192557} Si40 63 0.0 1
14 {} {0.595322896295 0.22966874035 0.814900865756} Si41 64 0.0 1
8 {} {0.860974047191 0.590271043403 0.0441076488215} O13 65 0.0 1
1 {} {0.76203694488 0.594034182052 0.105017503684} H12 66 0.0 1
8 {} {0.593637916187 0.595550440935 0.742797535353} O14 67 0.0 1
14 {} {0.602009677208 0.658778471765 0.739036282184} Si42 68 0.0 1
8 {} {0.834509629736 0.177305153288 0.0407806971529} O15 69 0.0 1
1 {} {0.433234960724 0.174028991501 0.101257367468} H13 70 0.0 1
8 {} {0.584503366614 0.17867461849 0.714680478213} O16 71 0.0 1
1 {} {0.683667510393 0.175450092669 0.654447583579} H14 72 0.0 1
7 {} {0.471193903528 0.687155677547 0.618785037242} N 73 0.0 1
1 {} {0.431696988797 0.753974147208 0.656471430977} H16 74 0.0 1
9 {} {0.795987231309 0.679606719757 0.716863117309} F4 75 0.0 1
9 {} {0.31320653797 0.680093926364 0.386139310593} F5 76 0.0 1
9 {} {0.53906569255 0.682680454577 0.867208715821} F3 77 0.0 1
9 {} {0.127124246086 0.669416498766 0.573137847113} F1 78 0.0 1
9 {} {0.429917555743 0.791017181408 0.666252205444} F2 79 0.0 1
9 {} {0.601562952455 0.700795824544 0.519713043973} 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