iterations/neb0_image02_iter61.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848344223503 0.307049903602 0.0632104857181} Si1 1 0.0 1
14 {} {0.848470973734 0.385232030086 0.444833138814} Si2 2 0.0 1
14 {} {0.0982469823969 0.306963955372 0.193210624459} Si3 3 0.0 1
14 {} {0.0982325891219 0.383216421479 0.318130953331} Si4 4 0.0 1
14 {} {0.854876635708 0.540850152723 0.435877856356} Si5 5 0.0 1
14 {} {0.102718845467 0.53713764274 0.307725434708} Si6 6 0.0 1
14 {} {0.85078327809 0.458502634837 0.0647528995385} Si7 7 0.0 1
14 {} {0.844855963735 0.229159564321 0.442099961333} Si8 8 0.0 1
14 {} {0.0991815060787 0.458262113506 0.192957078534} Si9 9 0.0 1
14 {} {0.0947739055338 0.228430249588 0.314198156888} Si10 10 0.0 1
8 {} {0.355676971104 0.592266773377 0.520058700255} O1 11 0.0 1
14 {} {0.336042632547 0.656148465056 0.525683475056} Si11 12 0.0 1
8 {} {0.111176263227 0.589676912286 0.212487394814} O2 13 0.0 1
1 {} {0.0115275234702 0.593288809805 0.152061496848} H1 14 0.0 1
8 {} {0.334020992902 0.177833497598 0.541311940038} O3 15 0.0 1
1 {} {0.933128806294 0.17470040118 0.601730723288} H2 16 0.0 1
8 {} {0.083789267322 0.176755186788 0.2160470429} O4 17 0.0 1
1 {} {0.182729464396 0.173299442898 0.155815439893} H3 18 0.0 1
14 {} {0.848652738043 0.307605340267 0.564552375095} Si12 19 0.0 1
14 {} {0.849380930629 0.383630812956 0.938995505673} Si13 20 0.0 1
14 {} {0.0987734909866 0.307994297819 0.693517606535} Si14 21 0.0 1
14 {} {0.0991970396256 0.386031325512 0.812173413113} Si15 22 0.0 1
14 {} {0.851096923803 0.537281790321 0.949280932133} Si16 23 0.0 1
14 {} {0.100953082502 0.541277975137 0.823852020267} Si17 24 0.0 1
14 {} {0.85005033958 0.463971790215 0.562892976374} Si18 25 0.0 1
14 {} {0.844858307566 0.228384115809 0.942577640653} Si19 26 0.0 1
14 {} {0.0987917497605 0.464720289865 0.693235417378} Si20 27 0.0 1
14 {} {0.0949853180166 0.229240250676 0.814918557996} Si21 28 0.0 1
8 {} {0.361965315384 0.588745241725 0.0466975108255} O5 29 0.0 1
1 {} {0.262011016169 0.593552616175 0.10630832632} H4 30 0.0 1
8 {} {0.119870391685 0.597773347666 0.748928233243} O6 31 0.0 1
1 {} {0.0203601688324 0.621873174251 0.738881077116} H5 32 0.0 1
8 {} {0.333904380342 0.176737472913 0.0410451162588} O7 33 0.0 1
1 {} {0.932868334547 0.173382171445 0.101262105235} H6 34 0.0 1
8 {} {0.0840800775802 0.178284532395 0.714773142507} O8 35 0.0 1
1 {} {0.183384700282 0.174853346298 0.654675458337} H7 36 0.0 1
14 {} {0.348110549706 0.306915654664 0.0632368746117} Si22 37 0.0 1
14 {} {0.348557681722 0.384987566719 0.444344595175} Si23 38 0.0 1
14 {} {0.598218308826 0.306982642963 0.193085280046} Si24 39 0.0 1
14 {} {0.598777178068 0.383361914564 0.317808389017} Si25 40 0.0 1
14 {} {0.35437290167 0.538731500476 0.432635378974} Si26 41 0.0 1
14 {} {0.606484653232 0.537510725409 0.307831327583} Si27 42 0.0 1
14 {} {0.349667111389 0.457922426581 0.0668813648464} Si28 43 0.0 1
14 {} {0.34482505205 0.229081288541 0.442018881631} Si29 44 0.0 1
14 {} {0.601542961596 0.458499868935 0.192427097209} Si30 45 0.0 1
14 {} {0.594793093519 0.228459729816 0.314171087862} Si31 46 0.0 1
8 {} {0.848358273289 0.594646269602 0.5225833908} O9 47 0.0 1
1 {} {0.940403683912 0.621365653248 0.518223017184} H8 48 0.0 1
8 {} {0.613950720179 0.589670505903 0.211688916404} O10 49 0.0 1
1 {} {0.512799227865 0.59343401666 0.152410677021} H9 50 0.0 1
8 {} {0.83389171107 0.177957495577 0.541532236152} O11 51 0.0 1
1 {} {0.433205913674 0.174513210525 0.60151187169} H10 52 0.0 1
8 {} {0.583960329965 0.176779303794 0.216023980499} O12 53 0.0 1
1 {} {0.682876617205 0.173377425261 0.155753290565} H11 54 0.0 1
14 {} {0.348534380877 0.30753651135 0.564252910451} Si32 55 0.0 1
14 {} {0.348875292038 0.383484266496 0.939305669747} Si33 56 0.0 1
14 {} {0.598463077112 0.307675895451 0.693344160278} Si34 57 0.0 1
14 {} {0.599124236879 0.385415814241 0.812534459322} Si35 58 0.0 1
14 {} {0.349203140086 0.536403603605 0.951536194443} Si36 59 0.0 1
14 {} {0.598435057287 0.538373147673 0.825592697497} Si37 60 0.0 1
14 {} {0.348743019185 0.463197182396 0.563665554625} Si38 61 0.0 1
14 {} {0.344844691122 0.228324169001 0.942691058413} Si39 62 0.0 1
14 {} {0.599596792884 0.463520416409 0.692298451703} Si40 63 0.0 1
14 {} {0.594780063447 0.229122987826 0.81491872758} Si41 64 0.0 1
8 {} {0.861602254893 0.589795840788 0.0443692607644} O13 65 0.0 1
1 {} {0.761671707401 0.593773291329 0.104645137608} H12 66 0.0 1
8 {} {0.593357470384 0.593493579204 0.744396672056} O14 67 0.0 1
14 {} {0.599129572501 0.657687060119 0.743477444013} Si42 68 0.0 1
8 {} {0.833957008167 0.176797672954 0.0409740434836} O15 69 0.0 1
1 {} {0.432829659203 0.173340022451 0.101313885479} H13 70 0.0 1
8 {} {0.583959344387 0.17813756303 0.714899268119} O16 71 0.0 1
1 {} {0.683259254518 0.174822247821 0.654756537479} H14 72 0.0 1
7 {} {0.458865691673 0.682611531757 0.63885887652} N 73 0.0 1
1 {} {0.451317323702 0.723815363007 0.642407600973} H16 74 0.0 1
9 {} {0.800281335724 0.673682646614 0.719736758918} F4 75 0.0 1
9 {} {0.377520754124 0.680512825646 0.392780485075} F5 76 0.0 1
9 {} {0.560433555656 0.679872669329 0.879008187712} F3 77 0.0 1
9 {} {0.129556786794 0.668095902676 0.541534729209} F1 78 0.0 1
9 {} {0.443491715268 0.792253291493 0.651483194325} F2 79 0.0 1
9 {} {0.57565230754 0.784377551721 0.534541527352} 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
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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