iterations/neb0_image03_iter16.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 {} {0.848320668053 0.307066448451 0.0629437119603} Si1 1 0.0 1
14 {} {0.848746133974 0.385122025793 0.444649366743} Si2 2 0.0 1
14 {} {0.0982083993948 0.306986855148 0.193089922386} Si3 3 0.0 1
14 {} {0.0985053881526 0.383133562613 0.31786088935} Si4 4 0.0 1
14 {} {0.856047631523 0.541404285724 0.436270511654} Si5 5 0.0 1
14 {} {0.103282860013 0.537289378548 0.307050345374} Si6 6 0.0 1
14 {} {0.848372855604 0.458306437848 0.0655694982268} Si7 7 0.0 1
14 {} {0.844732848729 0.229229672597 0.442168293056} Si8 8 0.0 1
14 {} {0.0991082721008 0.4582734702 0.192844013657} Si9 9 0.0 1
14 {} {0.0946534142397 0.228537862705 0.313956944448} Si10 10 0.0 1
8 {} {0.35462028684 0.592982614923 0.520881539044} O1 11 0.0 1
14 {} {0.340672273909 0.658465081104 0.524935644926} Si11 12 0.0 1
8 {} {0.111985846655 0.589448796636 0.211570316525} O2 13 0.0 1
1 {} {0.0121994693644 0.593533829793 0.151393705215} H1 14 0.0 1
8 {} {0.333783329541 0.177796007801 0.54121594759} O3 15 0.0 1
1 {} {0.932916878495 0.174747566704 0.601683464555} H2 16 0.0 1
8 {} {0.0835759164945 0.176889923313 0.215981096091} O4 17 0.0 1
1 {} {0.18256111088 0.17332827676 0.155877288022} H3 18 0.0 1
14 {} {0.848501787904 0.307636857337 0.56436518377} Si12 19 0.0 1
14 {} {0.849118685869 0.383602016291 0.939032851349} Si13 20 0.0 1
14 {} {0.0984310093461 0.308081424623 0.693853022079} Si14 21 0.0 1
14 {} {0.0994303247765 0.386175777227 0.812261794006} Si15 22 0.0 1
14 {} {0.84936021577 0.536837119916 0.950203784844} Si16 23 0.0 1
14 {} {0.0984070187447 0.54051063313 0.823745774273} Si17 24 0.0 1
14 {} {0.850143406736 0.464007762155 0.561893950243} Si18 25 0.0 1
14 {} {0.844737756358 0.228466128719 0.942778885934} Si19 26 0.0 1
14 {} {0.0993154944372 0.464457241436 0.692169901573} Si20 27 0.0 1
14 {} {0.0947842501141 0.229383360947 0.8148667557} Si21 28 0.0 1
8 {} {0.361485360086 0.588781480968 0.0462417737258} O5 29 0.0 1
1 {} {0.261899495803 0.593529387923 0.106377366392} H4 30 0.0 1
8 {} {0.120350844985 0.597981779452 0.753430117759} O6 31 0.0 1
1 {} {0.036692813972 0.625213499859 0.728443060992} H5 32 0.0 1
8 {} {0.333658416753 0.176912139186 0.0411197953022} O7 33 0.0 1
1 {} {0.932718663639 0.17343562511 0.101302824534} H6 34 0.0 1
8 {} {0.0838577015505 0.17855313371 0.714608122134} O8 35 0.0 1
1 {} {0.183228137064 0.175001457307 0.654653954525} H7 36 0.0 1
14 {} {0.34818733878 0.307050839423 0.0630195611816} Si22 37 0.0 1
14 {} {0.348993976155 0.384718408037 0.444128095337} Si23 38 0.0 1
14 {} {0.598301025922 0.307077807233 0.192961788937} Si24 39 0.0 1
14 {} {0.599150091408 0.383252229564 0.317698579445} Si25 40 0.0 1
14 {} {0.353551560024 0.539461353006 0.433908545825} Si26 41 0.0 1
14 {} {0.605852539982 0.538514071247 0.308716096599} Si27 42 0.0 1
14 {} {0.350520653321 0.458207324207 0.0665679116476} Si28 43 0.0 1
14 {} {0.344721630245 0.229025943115 0.442072523528} Si29 44 0.0 1
14 {} {0.60033736253 0.459030279454 0.195067725605} Si30 45 0.0 1
14 {} {0.594734871204 0.228607596474 0.313871428088} Si31 46 0.0 1
8 {} {0.851559411044 0.594481537866 0.524467315563} O9 47 0.0 1
1 {} {0.944389405064 0.621261659452 0.523461411622} H8 48 0.0 1
8 {} {0.614687869013 0.589517907762 0.210062709444} O10 49 0.0 1
1 {} {0.513382289942 0.593770416681 0.150927440483} H9 50 0.0 1
8 {} {0.833700283749 0.178083963372 0.541527985765} O11 51 0.0 1
1 {} {0.432864774156 0.174439396683 0.601442497761} H10 52 0.0 1
8 {} {0.5838633106 0.176968887741 0.215855690303} O12 53 0.0 1
1 {} {0.682765688157 0.173420567742 0.155659210088} H11 54 0.0 1
14 {} {0.348211144781 0.307382957479 0.564325907453} Si32 55 0.0 1
14 {} {0.349427720964 0.383624518403 0.939372973714} Si33 56 0.0 1
14 {} {0.598359164 0.307811965925 0.693517271012} Si34 57 0.0 1
14 {} {0.59926209234 0.385719394449 0.812237598549} Si35 58 0.0 1
14 {} {0.349766408545 0.536651500305 0.951347160983} Si36 59 0.0 1
14 {} {0.598058560663 0.540064941047 0.822448579982} Si37 60 0.0 1
14 {} {0.349908614488 0.463179832098 0.562670199428} Si38 61 0.0 1
14 {} {0.34468323886 0.228456673694 0.942870684061} Si39 62 0.0 1
14 {} {0.600151127286 0.464072845133 0.692220913678} Si40 63 0.0 1
14 {} {0.594678296473 0.229226205256 0.814874739907} Si41 64 0.0 1
8 {} {0.862223669858 0.589341555012 0.0441089830347} O13 65 0.0 1
1 {} {0.762526785025 0.593534657188 0.104831977759} H12 66 0.0 1
8 {} {0.593030467059 0.595159287566 0.74247778165} O14 67 0.0 1
14 {} {0.600692836934 0.659979817157 0.741356478879} Si42 68 0.0 1
8 {} {0.833826245422 0.176937521428 0.0410708724159} O15 69 0.0 1
1 {} {0.432670709541 0.17338088856 0.101226895991} H13 70 0.0 1
8 {} {0.583710029556 0.178346775858 0.714772756749} O16 71 0.0 1
1 {} {0.68302523197 0.17493391322 0.654718635518} H14 72 0.0 1
7 {} {0.460709853381 0.685914973742 0.638613324728} N 73 0.0 1
1 {} {0.453682208779 0.728034775608 0.64105920653} H16 74 0.0 1
9 {} {0.80292557256 0.674372572972 0.721489227834} F4 75 0.0 1
9 {} {0.362548665919 0.679680457647 0.388719214748} F5 76 0.0 1
9 {} {0.555883346848 0.680588299493 0.876503501485} F3 77 0.0 1
9 {} {0.134298748085 0.668206510184 0.553027215977} F1 78 0.0 1
9 {} {0.432288649703 0.79007668653 0.661159778967} F2 79 0.0 1
9 {} {0.569514234149 0.761755678994 0.530521510358} F6 80 0.0 1
@end
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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}}}
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@data
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
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@Columns Bond
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 {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end