iterations/neb0_image08_iter28.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849326760691 0.307808960808 0.0625679630663} Si1 1 0.0 1
14 {} {0.849885838988 0.385267035125 0.444400405125} Si2 2 0.0 1
14 {} {0.099241249411 0.307526986536 0.192586850371} Si3 3 0.0 1
14 {} {0.099255681928 0.383552153794 0.317570558508} Si4 4 0.0 1
14 {} {0.858992842855 0.542401701153 0.438592810727} Si5 5 0.0 1
14 {} {0.103458862733 0.53774058986 0.305648804128} Si6 6 0.0 1
14 {} {0.847494988564 0.458968970238 0.0663894222789} Si7 7 0.0 1
14 {} {0.845653559006 0.229866047306 0.442221188536} Si8 8 0.0 1
14 {} {0.0993452987854 0.458672300856 0.192403231714} Si9 9 0.0 1
14 {} {0.0954137216081 0.22911102669 0.31369040569} Si10 10 0.0 1
8 {} {0.351516896972 0.595660480497 0.517397758559} O1 11 0.0 1
14 {} {0.349965272822 0.66083708013 0.518157432444} Si11 12 0.0 1
8 {} {0.112804354699 0.589479112763 0.209166708629} O2 13 0.0 1
1 {} {0.0129210284906 0.594084788317 0.149650401589} H1 14 0.0 1
8 {} {0.334621949067 0.178052442261 0.540488351109} O3 15 0.0 1
1 {} {0.933524133481 0.175229845135 0.601121019386} H2 16 0.0 1
8 {} {0.0843103201518 0.177361959315 0.215937310725} O4 17 0.0 1
1 {} {0.18330556624 0.173838496224 0.155827553233} H3 18 0.0 1
14 {} {0.849842906828 0.308103841013 0.564955408874} Si12 19 0.0 1
14 {} {0.849453766968 0.384512537604 0.939100461239} Si13 20 0.0 1
14 {} {0.0995303206877 0.309282397864 0.694543278867} Si14 21 0.0 1
14 {} {0.100301035761 0.387744188633 0.813056909073} Si15 22 0.0 1
14 {} {0.851561487219 0.537254342251 0.950567245517} Si16 23 0.0 1
14 {} {0.102353169312 0.542476167782 0.821942126925} Si17 24 0.0 1
14 {} {0.850949568734 0.464358235981 0.560219274299} Si18 25 0.0 1
14 {} {0.845664602846 0.229131319447 0.942590264159} Si19 26 0.0 1
14 {} {0.100674092497 0.466051650406 0.690767840127} Si20 27 0.0 1
14 {} {0.0958050936411 0.230274250066 0.814884177308} Si21 28 0.0 1
8 {} {0.363554911236 0.589306984513 0.0465594562271} O5 29 0.0 1
1 {} {0.263324257767 0.593943766285 0.106495321334} H4 30 0.0 1
8 {} {0.113904909589 0.603517059726 0.779266980666} O6 31 0.0 1
1 {} {0.0924341118687 0.625588707808 0.706600141447} H5 32 0.0 1
8 {} {0.334556945802 0.177606940467 0.0410787759194} O7 33 0.0 1
1 {} {0.933582221294 0.174009147574 0.101060570803} H6 34 0.0 1
8 {} {0.0847189463752 0.17967015166 0.713979010019} O8 35 0.0 1
1 {} {0.184228404985 0.175890592073 0.654231230688} H7 36 0.0 1
14 {} {0.349333938914 0.307819110655 0.0626970303579} Si22 37 0.0 1
14 {} {0.349893263633 0.384904225509 0.443448142514} Si23 38 0.0 1
14 {} {0.599401057928 0.308020226267 0.192561630424} Si24 39 0.0 1
14 {} {0.600480132062 0.383964618795 0.318068831905} Si25 40 0.0 1
14 {} {0.352808506116 0.541960509229 0.435733316686} Si26 41 0.0 1
14 {} {0.606806587361 0.540820320387 0.311003842821} Si27 42 0.0 1
14 {} {0.353377774103 0.458912373589 0.0683977894061} Si28 43 0.0 1
14 {} {0.345330367014 0.229555007564 0.44205517611} Si29 44 0.0 1
14 {} {0.602100027329 0.460632899738 0.198343256627} Si30 45 0.0 1
14 {} {0.595573627829 0.229557873551 0.313895103246} Si31 46 0.0 1
8 {} {0.867683595208 0.59179830008 0.536656049496} O9 47 0.0 1
1 {} {0.949934141074 0.621645142528 0.529885719312} H8 48 0.0 1
8 {} {0.615323690296 0.591242408071 0.211074619332} O10 49 0.0 1
1 {} {0.51488950607 0.595021399566 0.151375813837} H9 50 0.0 1
8 {} {0.834387846911 0.178461319868 0.540904371019} O11 51 0.0 1
1 {} {0.433621863435 0.174698195187 0.600740649514} H10 52 0.0 1
8 {} {0.584771462115 0.177884008253 0.215911199314} O12 53 0.0 1
1 {} {0.683701610521 0.174283524833 0.155756924596} H11 54 0.0 1
14 {} {0.348911271345 0.307820235014 0.564715855135} Si32 55 0.0 1
14 {} {0.350899548534 0.384679472117 0.939777073886} Si33 56 0.0 1
14 {} {0.59926174279 0.308561676218 0.693562953076} Si34 57 0.0 1
14 {} {0.600109543898 0.38664039525 0.812152875239} Si35 58 0.0 1
14 {} {0.352604787902 0.537003331793 0.952658684938} Si36 59 0.0 1
14 {} {0.600433759669 0.540579560133 0.821079462358} Si37 60 0.0 1
14 {} {0.351215550769 0.463927551511 0.561012874109} Si38 61 0.0 1
14 {} {0.34579716712 0.229138596009 0.942733953087} Si39 62 0.0 1
14 {} {0.601349342146 0.464792321802 0.691272526211} Si40 63 0.0 1
14 {} {0.595651643384 0.22987121575 0.814652351877} Si41 64 0.0 1
8 {} {0.861514290678 0.589940189807 0.0437397397238} O13 65 0.0 1
1 {} {0.763314685777 0.594229678345 0.105089559299} H12 66 0.0 1
8 {} {0.596485645565 0.596254056164 0.743609929687} O14 67 0.0 1
14 {} {0.595264771541 0.661620318482 0.744720425427} Si42 68 0.0 1
8 {} {0.834608669793 0.17760373547 0.0409304500941} O15 69 0.0 1
1 {} {0.433565386326 0.174133054217 0.101199324396} H13 70 0.0 1
8 {} {0.584494831147 0.179031137374 0.714387169419} O16 71 0.0 1
1 {} {0.683816796716 0.175547011258 0.6543754953} H14 72 0.0 1
7 {} {0.443521206605 0.687533083284 0.649117164227} N 73 0.0 1
1 {} {0.441175898089 0.751790921789 0.650819079189} H16 74 0.0 1
9 {} {0.791827909301 0.679462605794 0.720440963052} F4 75 0.0 1
9 {} {0.274294466887 0.679622137915 0.385364556892} F5 76 0.0 1
9 {} {0.545768636717 0.680089107844 0.880990576334} F3 77 0.0 1
9 {} {0.137685467923 0.664961697717 0.579800296173} F1 78 0.0 1
9 {} {0.435486255259 0.788581736518 0.660512972776} F2 79 0.0 1
9 {} {0.560085349098 0.675655747508 0.471308927221} 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
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@end
@Columns AsymmetricBond
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