iterations/neb0_image01_iter18.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847813707151 0.306655839418 0.0634167235341} Si1 1 0.0 1
14 {} {0.848074789092 0.38501901085 0.444732922189} Si2 2 0.0 1
14 {} {0.0976468468006 0.306688087236 0.193227830241} Si3 3 0.0 1
14 {} {0.0980016555767 0.382911127487 0.318076639365} Si4 4 0.0 1
14 {} {0.853681223446 0.540679568164 0.434767357853} Si5 5 0.0 1
14 {} {0.103298778833 0.537093961273 0.30853391307} Si6 6 0.0 1
14 {} {0.849150364354 0.457901056585 0.0651405750479} Si7 7 0.0 1
14 {} {0.84415620204 0.228836974697 0.441992300377} Si8 8 0.0 1
14 {} {0.0990541402362 0.458108390175 0.193083872673} Si9 9 0.0 1
14 {} {0.0942213587508 0.228199432464 0.314246450529} Si10 10 0.0 1
8 {} {0.363335324304 0.593337270623 0.518408582925} O1 11 0.0 1
14 {} {0.347607016004 0.657584998288 0.520878157788} Si11 12 0.0 1
8 {} {0.111518546061 0.58950013643 0.212903888505} O2 13 0.0 1
1 {} {0.0117798589441 0.593082665436 0.152594390634} H1 14 0.0 1
8 {} {0.333301902718 0.177618619923 0.541596348128} O3 15 0.0 1
1 {} {0.932574916773 0.174525983925 0.60202691131} H2 16 0.0 1
8 {} {0.0831494178041 0.176552595294 0.216055286329} O4 17 0.0 1
1 {} {0.182154065401 0.173083826534 0.155879895027} H3 18 0.0 1
14 {} {0.847645436714 0.307314257229 0.564203752195} Si12 19 0.0 1
14 {} {0.84906213099 0.383026956067 0.93898131797} Si13 20 0.0 1
14 {} {0.0977294324786 0.307380384481 0.693137298385} Si14 21 0.0 1
14 {} {0.0989032118353 0.385277699696 0.811960635872} Si15 22 0.0 1
14 {} {0.849350331909 0.536621414968 0.949190162562} Si16 23 0.0 1
14 {} {0.0977863017003 0.540398975316 0.822917830326} Si17 24 0.0 1
14 {} {0.849707131364 0.463849376466 0.562899321744} Si18 25 0.0 1
14 {} {0.84412485127 0.228089205464 0.942792086201} Si19 26 0.0 1
14 {} {0.0986812558129 0.463907379228 0.693016294106} Si20 27 0.0 1
14 {} {0.0941188571629 0.228863180045 0.815006889801} Si21 28 0.0 1
8 {} {0.360652060184 0.588566955101 0.0459696252777} O5 29 0.0 1
1 {} {0.261164147963 0.593133301465 0.10610888848} H4 30 0.0 1
8 {} {0.111837155329 0.595988417802 0.742679907859} O6 31 0.0 1
1 {} {0.0168333345427 0.622099840194 0.73875696805} H5 32 0.0 1
8 {} {0.333109804642 0.176426471478 0.0411013905731} O7 33 0.0 1
1 {} {0.932236865935 0.173148287782 0.101457933179} H6 34 0.0 1
8 {} {0.0833416111556 0.177860446264 0.715009179189} O8 35 0.0 1
1 {} {0.182658058163 0.174532128904 0.654891103456} H7 36 0.0 1
14 {} {0.347573853611 0.306612887581 0.0634413342336} Si22 37 0.0 1
14 {} {0.348405203508 0.384770363324 0.444388056263} Si23 38 0.0 1
14 {} {0.597675282303 0.306547245238 0.192997672716} Si24 39 0.0 1
14 {} {0.598474361507 0.382764133951 0.317705866187} Si25 40 0.0 1
14 {} {0.355376802408 0.539039100358 0.433269214322} Si26 41 0.0 1
14 {} {0.605362598117 0.536874636512 0.307147817065} Si27 42 0.0 1
14 {} {0.348686658086 0.457819219342 0.0655623376799} Si28 43 0.0 1
14 {} {0.344339993421 0.228740299055 0.441951302952} Si29 44 0.0 1
14 {} {0.599471183351 0.457901069075 0.192543288567} Si30 45 0.0 1
14 {} {0.594272783884 0.228049870996 0.313983735469} Si31 46 0.0 1
8 {} {0.842435375845 0.595780809156 0.517001396546} O9 47 0.0 1
1 {} {0.939764505557 0.620831575438 0.518839056279} H8 48 0.0 1
8 {} {0.613723792832 0.588697131225 0.210179433093} O10 49 0.0 1
1 {} {0.512469466146 0.592804095642 0.151159505286} H9 50 0.0 1
8 {} {0.83330149631 0.177780150562 0.541819348612} O11 51 0.0 1
1 {} {0.432471421131 0.174356543781 0.601857757521} H10 52 0.0 1
8 {} {0.583348079132 0.176368325429 0.215882251329} O12 53 0.0 1
1 {} {0.682244436675 0.172969372956 0.155572481709} H11 54 0.0 1
14 {} {0.347790559814 0.30718342978 0.564248874086} Si32 55 0.0 1
14 {} {0.348432971514 0.383000627396 0.93918535674} Si33 56 0.0 1
14 {} {0.597763710533 0.307379185942 0.693267336702} Si34 57 0.0 1
14 {} {0.598759497388 0.38517495981 0.812577459076} Si35 58 0.0 1
14 {} {0.347483679087 0.536496491559 0.950026432187} Si36 59 0.0 1
14 {} {0.596953590232 0.539093892269 0.824327000845} Si37 60 0.0 1
14 {} {0.349206319814 0.463209535755 0.563739494399} Si38 61 0.0 1
14 {} {0.34396828267 0.228049807666 0.942859022631} Si39 62 0.0 1
14 {} {0.599607641957 0.463572777987 0.692625243925} Si40 63 0.0 1
14 {} {0.594063236636 0.228855892972 0.815132433003} Si41 64 0.0 1
8 {} {0.862107733827 0.589068155762 0.0443080341915} O13 65 0.0 1
1 {} {0.762083969204 0.593061699216 0.10465195842} H12 66 0.0 1
8 {} {0.591139124492 0.594168334958 0.74261297654} O14 67 0.0 1
14 {} {0.60426725205 0.658345301067 0.740836924188} Si42 68 0.0 1
8 {} {0.833370337257 0.176482164611 0.0410931944987} O15 69 0.0 1
1 {} {0.432147386002 0.172995479255 0.101276478506} H13 70 0.0 1
8 {} {0.583258081041 0.177889718441 0.715050145528} O16 71 0.0 1
1 {} {0.68258595963 0.174618848665 0.654906443289} H14 72 0.0 1
7 {} {0.471222769944 0.684558291361 0.633113691765} N 73 0.0 1
1 {} {0.458230091509 0.72578059201 0.640295157338} H16 74 0.0 1
9 {} {0.807841139082 0.672150305094 0.721157522418} F4 75 0.0 1
9 {} {0.391221294738 0.680061965775 0.386932118029} F5 76 0.0 1
9 {} {0.561790101237 0.681042934957 0.874888045425} F3 77 0.0 1
9 {} {0.142294604265 0.670580856243 0.537932496332} F1 78 0.0 1
9 {} {0.420679483159 0.79326673566 0.66836789218} F2 79 0.0 1
9 {} {0.578914463715 0.795775272089 0.56589510379} 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
@data
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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