iterations/neb0_image02_iter55.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 {} {0.848272572246 0.30696415679 0.0632123865506} Si1 1 0.0 1
14 {} {0.848529385204 0.385194029238 0.444841048588} Si2 2 0.0 1
14 {} {0.0981484175803 0.306905900926 0.19310138481} Si3 3 0.0 1
14 {} {0.0983138692725 0.383185878886 0.317966067426} Si4 4 0.0 1
14 {} {0.854757643391 0.540891592412 0.435687422052} Si5 5 0.0 1
14 {} {0.10289107678 0.537264657848 0.308000477994} Si6 6 0.0 1
14 {} {0.850360903849 0.458549153957 0.0647222717329} Si7 7 0.0 1
14 {} {0.844748701947 0.229130965483 0.442056481249} Si8 8 0.0 1
14 {} {0.0993533516194 0.458394432348 0.193027276797} Si9 9 0.0 1
14 {} {0.0946788238642 0.228405177591 0.314180582231} Si10 10 0.0 1
8 {} {0.356861995424 0.592269487258 0.51982428712} O1 11 0.0 1
14 {} {0.337110664362 0.656175739385 0.525336049085} Si11 12 0.0 1
8 {} {0.111434152581 0.589715894836 0.212434309112} O2 13 0.0 1
1 {} {0.011695111896 0.593180468733 0.152024309099} H1 14 0.0 1
8 {} {0.333909715891 0.177774530538 0.541306642146} O3 15 0.0 1
1 {} {0.933032050385 0.174694328324 0.601748980421} H2 16 0.0 1
8 {} {0.0836593834142 0.176723588074 0.216024599615} O4 17 0.0 1
1 {} {0.182637333028 0.173286591923 0.155815852582} H3 18 0.0 1
14 {} {0.848530667452 0.307554948125 0.564507428458} Si12 19 0.0 1
14 {} {0.849225095854 0.383539096773 0.939046914205} Si13 20 0.0 1
14 {} {0.0986459159092 0.307921710141 0.69351546357} Si14 21 0.0 1
14 {} {0.0992685268342 0.386030821795 0.812167882227} Si15 22 0.0 1
14 {} {0.850653705684 0.537286095499 0.948783398426} Si16 23 0.0 1
14 {} {0.100515237944 0.541157460241 0.823492488344} Si17 24 0.0 1
14 {} {0.850097916235 0.464024861077 0.562896208457} Si18 25 0.0 1
14 {} {0.844774483227 0.228351287746 0.942605377524} Si19 26 0.0 1
14 {} {0.098849234882 0.464840371242 0.693248560845} Si20 27 0.0 1
14 {} {0.0948721209434 0.229185475713 0.814976781005} Si21 28 0.0 1
8 {} {0.36196147708 0.588753275556 0.0464913082299} O5 29 0.0 1
1 {} {0.262015661392 0.593441462582 0.106164790005} H4 30 0.0 1
8 {} {0.120559616789 0.597921311115 0.748027557655} O6 31 0.0 1
1 {} {0.0222914917235 0.621870358289 0.738292619613} H5 32 0.0 1
8 {} {0.333762385679 0.17671843366 0.0410463171681} O7 33 0.0 1
1 {} {0.932791182763 0.173371921173 0.101282455903} H6 34 0.0 1
8 {} {0.0839455734839 0.178242350979 0.7147629613} O8 35 0.0 1
1 {} {0.183280492088 0.174838294327 0.65467747181} H7 36 0.0 1
14 {} {0.34806445316 0.306899555666 0.0632459967582} Si22 37 0.0 1
14 {} {0.348485346089 0.385118221055 0.444604711503} Si23 38 0.0 1
14 {} {0.598154647026 0.306887396016 0.192942206637} Si24 39 0.0 1
14 {} {0.598706381641 0.383193386185 0.317795405858} Si25 40 0.0 1
14 {} {0.354742937766 0.538703362337 0.432334950525} Si26 41 0.0 1
14 {} {0.606392987243 0.537578120819 0.307889549778} Si27 42 0.0 1
14 {} {0.349612529844 0.458086884342 0.0664165608002} Si28 43 0.0 1
14 {} {0.344760342457 0.229030369772 0.44198306289} Si29 44 0.0 1
14 {} {0.600981635167 0.458545440158 0.192831550501} Si30 45 0.0 1
14 {} {0.594721617329 0.228441902521 0.314131707653} Si31 46 0.0 1
8 {} {0.848109962635 0.594738079066 0.522343494214} O9 47 0.0 1
1 {} {0.941421778767 0.621287542042 0.518956333873} H8 48 0.0 1
8 {} {0.613913715592 0.58961449209 0.211409252155} O10 49 0.0 1
1 {} {0.512796331027 0.593348532033 0.152100014556} H9 50 0.0 1
8 {} {0.833769784507 0.177942255829 0.541557103216} O11 51 0.0 1
1 {} {0.433085603562 0.174481057014 0.601530861301} H10 52 0.0 1
8 {} {0.583847337065 0.176755950589 0.215984444075} O12 53 0.0 1
1 {} {0.682786735224 0.173354802943 0.155733187988} H11 54 0.0 1
14 {} {0.348450897461 0.307517889799 0.564246786765} Si32 55 0.0 1
14 {} {0.348988650489 0.383469054677 0.93936680905} Si33 56 0.0 1
14 {} {0.598399116516 0.307717759673 0.693402523641} Si34 57 0.0 1
14 {} {0.599034602095 0.385561026567 0.812347803036} Si35 58 0.0 1
14 {} {0.348243619228 0.536483930117 0.951038555659} Si36 59 0.0 1
14 {} {0.597539107559 0.538421274325 0.825511602536} Si37 60 0.0 1
14 {} {0.348831779155 0.463441784079 0.563648619104} Si38 61 0.0 1
14 {} {0.344769196563 0.228319166807 0.942700127522} Si39 62 0.0 1
14 {} {0.599582218168 0.463734926251 0.692162575033} Si40 63 0.0 1
14 {} {0.594733201447 0.229122773921 0.814951083008} Si41 64 0.0 1
8 {} {0.861610514465 0.589656689276 0.0444058709702} O13 65 0.0 1
1 {} {0.76178916218 0.59370529206 0.104839658659} H12 66 0.0 1
8 {} {0.593837591952 0.593517197076 0.743880708682} O14 67 0.0 1
14 {} {0.599919021759 0.657757831385 0.743066229787} Si42 68 0.0 1
8 {} {0.833863966261 0.176765444972 0.0409992731297} O15 69 0.0 1
1 {} {0.432717238674 0.173318764929 0.101290650224} H13 70 0.0 1
8 {} {0.583829815365 0.178136066644 0.714897374806} O16 71 0.0 1
1 {} {0.683147067006 0.17481817659 0.654766448889} H14 72 0.0 1
7 {} {0.459311485978 0.682866311333 0.638453921669} N 73 0.0 1
1 {} {0.453417723318 0.723950811153 0.641325902515} H16 74 0.0 1
9 {} {0.801078605464 0.67379069655 0.720744451924} F4 75 0.0 1
9 {} {0.375851358847 0.680485390421 0.392474410294} F5 76 0.0 1
9 {} {0.560769758882 0.680435404607 0.877898079215} F3 77 0.0 1
9 {} {0.13128578315 0.668719800672 0.542288219051} F1 78 0.0 1
9 {} {0.440292250996 0.792219590486 0.654272588787} F2 79 0.0 1
9 {} {0.573958808596 0.782737785552 0.538184293426} 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
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
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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