./iterations/neb0_image01_iter71.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 {} {0.848004788364 0.306752287476 0.0634409226185} Si1 1 0.0 1
14 {} {0.847957416558 0.385087836237 0.444763321772} Si2 2 0.0 1
14 {} {0.0977843618731 0.306759879975 0.193321988806} Si3 3 0.0 1
14 {} {0.0978076703351 0.383006496264 0.318159716951} Si4 4 0.0 1
14 {} {0.853445283849 0.540642401613 0.435053164436} Si5 5 0.0 1
14 {} {0.102955398747 0.537060301033 0.308679268184} Si6 6 0.0 1
14 {} {0.849976897247 0.45814146898 0.0647723442215} Si7 7 0.0 1
14 {} {0.844443918197 0.228893964791 0.441999608029} Si8 8 0.0 1
14 {} {0.0990754052542 0.458153020583 0.193085410231} Si9 9 0.0 1
14 {} {0.0944570536987 0.228237273358 0.314256083572} Si10 10 0.0 1
8 {} {0.362058047818 0.593090608174 0.51792004384} O1 11 0.0 1
14 {} {0.344444167693 0.656985206868 0.52110603307} Si11 12 0.0 1
8 {} {0.111140909907 0.589551578769 0.213113113602} O2 13 0.0 1
1 {} {0.0114895839092 0.593168889578 0.15276483195} H1 14 0.0 1
8 {} {0.333703828156 0.177698342178 0.541566162069} O3 15 0.0 1
1 {} {0.932904313096 0.174498309739 0.601856269991} H2 16 0.0 1
8 {} {0.0834802868077 0.176591337399 0.21600472203} O4 17 0.0 1
1 {} {0.182458979778 0.173117085219 0.155815529536} H3 18 0.0 1
14 {} {0.84799765157 0.307372748107 0.564278979983} Si12 19 0.0 1
14 {} {0.849236453676 0.383156070179 0.939013165075} Si13 20 0.0 1
14 {} {0.0981187923165 0.307495587602 0.693140042064} Si14 21 0.0 1
14 {} {0.0989895631183 0.385355887038 0.812154668707} Si15 22 0.0 1
14 {} {0.850203066327 0.536909917294 0.949017696425} Si16 23 0.0 1
14 {} {0.0988929186347 0.540646158496 0.822838191571} Si17 24 0.0 1
14 {} {0.849644041143 0.463856882106 0.563182837473} Si18 25 0.0 1
14 {} {0.84441045638 0.228163563342 0.942663852058} Si19 26 0.0 1
14 {} {0.0986437355037 0.464086517796 0.693333966299} Si20 27 0.0 1
14 {} {0.094427314476 0.2289199002 0.81492547615} Si21 28 0.0 1
8 {} {0.361038193276 0.588618516089 0.0463195406413} O5 29 0.0 1
1 {} {0.261358483684 0.593242282594 0.106210015057} H4 30 0.0 1
8 {} {0.110807477298 0.596440797273 0.742797811887} O6 31 0.0 1
1 {} {0.0138715803299 0.6213668712 0.740989939676} H5 32 0.0 1
8 {} {0.333447835589 0.176454535595 0.0410380993734} O7 33 0.0 1
1 {} {0.93255080002 0.173170452516 0.10128592661} H6 34 0.0 1
8 {} {0.0836758287174 0.177893125176 0.7149386633} O8 35 0.0 1
1 {} {0.183017895 0.17454055911 0.654856878062} H7 36 0.0 1
14 {} {0.347759004338 0.306643191454 0.0635480026167} Si22 37 0.0 1
14 {} {0.348336003115 0.38487229259 0.444268028318} Si23 38 0.0 1
14 {} {0.597898724318 0.306680055765 0.193138268444} Si24 39 0.0 1
14 {} {0.598498432651 0.382976700345 0.317686987631} Si25 40 0.0 1
14 {} {0.355207351255 0.538812664097 0.432855844066} Si26 41 0.0 1
14 {} {0.605419437556 0.536893599946 0.307283791053} Si27 42 0.0 1
14 {} {0.348773737151 0.457821705002 0.065844417641} Si28 43 0.0 1
14 {} {0.344572681187 0.228837006939 0.441934302296} Si29 44 0.0 1
14 {} {0.600223052309 0.458006636085 0.19201941262} Si30 45 0.0 1
14 {} {0.594514040998 0.228169010046 0.314097669229} Si31 46 0.0 1
8 {} {0.84294967273 0.595650124056 0.517670383286} O9 47 0.0 1
1 {} {0.939554670402 0.621045568876 0.517456989931} H8 48 0.0 1
8 {} {0.613688354516 0.588956781472 0.210905077235} O10 49 0.0 1
1 {} {0.512460412618 0.592983421475 0.15191089552} H9 50 0.0 1
8 {} {0.833597226387 0.177780344572 0.541713267315} O11 51 0.0 1
1 {} {0.432951913065 0.174403868112 0.601739115905} H10 52 0.0 1
8 {} {0.583592467673 0.176480634308 0.215965371462} O12 53 0.0 1
1 {} {0.68252279238 0.173054480397 0.155726690371} H11 54 0.0 1
14 {} {0.34807578079 0.307277486968 0.564188774246} Si32 55 0.0 1
14 {} {0.348471360654 0.383042722011 0.939308727777} Si33 56 0.0 1
14 {} {0.598006123569 0.307393746589 0.69322384966} Si34 57 0.0 1
14 {} {0.598825432639 0.385116271278 0.812795167816} Si35 58 0.0 1
14 {} {0.347871306738 0.536490190235 0.950345936702} Si36 59 0.0 1
14 {} {0.59739959043 0.538624800832 0.824989204828} Si37 60 0.0 1
14 {} {0.349027494422 0.463269848558 0.563877616357} Si38 61 0.0 1
14 {} {0.344261472821 0.228092562398 0.942781334587} Si39 62 0.0 1
14 {} {0.599544757355 0.463433665124 0.692807494872} Si40 63 0.0 1
14 {} {0.59430849885 0.228874427189 0.815051979489} Si41 64 0.0 1
8 {} {0.861840591702 0.589416211325 0.0442737428386} O13 65 0.0 1
1 {} {0.761783002508 0.59336043113 0.104531870551} H12 66 0.0 1
8 {} {0.591681268912 0.593696288872 0.743124923137} O14 67 0.0 1
14 {} {0.603145359418 0.657690399787 0.741584032512} Si42 68 0.0 1
8 {} {0.833635710569 0.176546558677 0.0409975752712} O15 69 0.0 1
1 {} {0.432429196105 0.173047879241 0.101250594949} H13 70 0.0 1
8 {} {0.583620706102 0.177871483934 0.71502005402} O16 71 0.0 1
1 {} {0.682975163192 0.174585024704 0.654914576872} H14 72 0.0 1
7 {} {0.46723183544 0.683695489526 0.634642065897} N 73 0.0 1
1 {} {0.456768909891 0.72458747712 0.64068069408} H16 74 0.0 1
9 {} {0.806281634072 0.672024078924 0.720776488937} F4 75 0.0 1
9 {} {0.391827345061 0.680242932318 0.388547257565} F5 76 0.0 1
9 {} {0.562043031284 0.680743240706 0.875561477013} F3 77 0.0 1
9 {} {0.138825454673 0.670145934872 0.535788600795} F1 78 0.0 1
9 {} {0.425785373172 0.793578806432 0.664450843393} F2 79 0.0 1
9 {} {0.579935934041 0.796391618045 0.562307611298} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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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
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end