iterations/neb0_image05_iter14.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848638846652 0.307324529 0.0629787927569} Si1 1 0.0 1
14 {} {0.849168117927 0.385194794857 0.44456227165} Si2 2 0.0 1
14 {} {0.0985404202613 0.307165028148 0.192724332724} Si3 3 0.0 1
14 {} {0.0987586963695 0.383281829385 0.317720958915} Si4 4 0.0 1
14 {} {0.857300650923 0.541605281121 0.436419349584} Si5 5 0.0 1
14 {} {0.102950789832 0.537398969245 0.306717691698} Si6 6 0.0 1
14 {} {0.847698279117 0.458637640985 0.0660794937559} Si7 7 0.0 1
14 {} {0.845017559206 0.229459863121 0.442026871313} Si8 8 0.0 1
14 {} {0.0992225855169 0.458387360016 0.192330231078} Si9 9 0.0 1
14 {} {0.0949096451804 0.228720284075 0.314036585975} Si10 10 0.0 1
8 {} {0.350174398052 0.592366166238 0.522035753782} O1 11 0.0 1
14 {} {0.333504825395 0.657840599864 0.521679152951} Si11 12 0.0 1
8 {} {0.11230536142 0.589594914034 0.211043053067} O2 13 0.0 1
1 {} {0.0124091525765 0.593683562396 0.150662641995} H1 14 0.0 1
8 {} {0.33404362823 0.177900019003 0.540970526804} O3 15 0.0 1
1 {} {0.933122189882 0.174919024409 0.601483131599} H2 16 0.0 1
8 {} {0.0838057761425 0.177063468551 0.215949843637} O4 17 0.0 1
1 {} {0.182810328168 0.173512812566 0.155857012173} H3 18 0.0 1
14 {} {0.848945476893 0.30782681744 0.564699861073} Si12 19 0.0 1
14 {} {0.84923022894 0.383938828703 0.939092932784} Si13 20 0.0 1
14 {} {0.0987368347647 0.308511063683 0.693985211746} Si14 21 0.0 1
14 {} {0.0997822105098 0.386762333024 0.812489173991} Si15 22 0.0 1
14 {} {0.849862603203 0.537028241196 0.949439364314} Si16 23 0.0 1
14 {} {0.0989595150932 0.539580591619 0.825899736275} Si17 24 0.0 1
14 {} {0.850586495104 0.464058928304 0.561744547518} Si18 25 0.0 1
14 {} {0.845062850082 0.228683965606 0.942562951512} Si19 26 0.0 1
14 {} {0.0996845369115 0.464788266113 0.69114771658} Si20 27 0.0 1
14 {} {0.0951456316582 0.229677332244 0.815018991658} Si21 28 0.0 1
8 {} {0.362436516147 0.589033724854 0.0462680637783} O5 29 0.0 1
1 {} {0.262251714109 0.593634601318 0.106334743077} H4 30 0.0 1
8 {} {0.123058908719 0.600591702202 0.76179724669} O6 31 0.0 1
1 {} {0.0516894432176 0.626357822043 0.720015669535} H5 32 0.0 1
8 {} {0.333940649015 0.177157863907 0.0411112117527} O7 33 0.0 1
1 {} {0.932997785297 0.17364587028 0.101213284314} H6 34 0.0 1
8 {} {0.0841439022886 0.178945092008 0.714380331358} O8 35 0.0 1
1 {} {0.183570252109 0.17531770371 0.654499319682} H7 36 0.0 1
14 {} {0.348596682616 0.307321550525 0.0630757465155} Si22 37 0.0 1
14 {} {0.349367386507 0.384734358476 0.443857771486} Si23 38 0.0 1
14 {} {0.598678979097 0.30742711968 0.192663681181} Si24 39 0.0 1
14 {} {0.599617619175 0.383587959434 0.317782980587} Si25 40 0.0 1
14 {} {0.352556399236 0.539057748215 0.433023009944} Si26 41 0.0 1
14 {} {0.606394009434 0.539417742587 0.310020494623} Si27 42 0.0 1
14 {} {0.351695830634 0.458486740249 0.0674255380056} Si28 43 0.0 1
14 {} {0.344953739037 0.229196884345 0.441858696904} Si29 44 0.0 1
14 {} {0.600725394551 0.45969094247 0.196332458261} Si30 45 0.0 1
14 {} {0.595029107626 0.228924675416 0.314066774636} Si31 46 0.0 1
8 {} {0.856014986566 0.593805766693 0.529070524212} O9 47 0.0 1
1 {} {0.946682291867 0.621241125238 0.525815755235} H8 48 0.0 1
8 {} {0.615013289861 0.590201335042 0.210321909784} O10 49 0.0 1
1 {} {0.513722405768 0.59415780914 0.15062584127} H9 50 0.0 1
8 {} {0.833900748721 0.178237062757 0.541331247578} O11 51 0.0 1
1 {} {0.433107571138 0.174530848482 0.601198783184} H10 52 0.0 1
8 {} {0.584143072193 0.177301074108 0.215857250313} O12 53 0.0 1
1 {} {0.683079106879 0.173726904599 0.155694837014} H11 54 0.0 1
14 {} {0.34840395093 0.307541450109 0.564665608209} Si32 55 0.0 1
14 {} {0.349975581306 0.383996036504 0.939499528624} Si33 56 0.0 1
14 {} {0.598665285206 0.30806451048 0.693299983901} Si34 57 0.0 1
14 {} {0.599530776371 0.386030509327 0.812204913148} Si35 58 0.0 1
14 {} {0.350659735478 0.536792975129 0.950976540282} Si36 59 0.0 1
14 {} {0.598504434992 0.540110574358 0.823290791249} Si37 60 0.0 1
14 {} {0.350387598889 0.463113162235 0.562683561037} Si38 61 0.0 1
14 {} {0.345059711661 0.228681786858 0.942676833304} Si39 62 0.0 1
14 {} {0.600601576845 0.464394793367 0.69139031251} Si40 63 0.0 1
14 {} {0.594999157903 0.229438826032 0.814961212013} Si41 64 0.0 1
8 {} {0.862517038609 0.589612872765 0.0438071560041} O13 65 0.0 1
1 {} {0.762737468707 0.59366649918 0.104892477551} H12 66 0.0 1
8 {} {0.59186124422 0.595471315025 0.742347458345} O14 67 0.0 1
14 {} {0.604619583773 0.659953636032 0.742776225779} Si42 68 0.0 1
8 {} {0.834064638229 0.177174350098 0.0410303810987} O15 69 0.0 1
1 {} {0.432973777857 0.17364806753 0.101202482819} H13 70 0.0 1
8 {} {0.583956876482 0.17860340007 0.714611574616} O16 71 0.0 1
1 {} {0.683299258839 0.175159133502 0.654588259866} H14 72 0.0 1
7 {} {0.467765586687 0.686786616836 0.630576557953} N 73 0.0 1
1 {} {0.440445392682 0.750749234254 0.650699023948} H16 74 0.0 1
9 {} {0.802877477998 0.676859293001 0.720394543427} F4 75 0.0 1
9 {} {0.341196664347 0.679266199651 0.385706341488} F5 76 0.0 1
9 {} {0.549548970655 0.680868114496 0.876505900832} F3 77 0.0 1
9 {} {0.131804805125 0.667511233081 0.564471879289} F1 78 0.0 1
9 {} {0.430747265101 0.781690021251 0.664817011432} F2 79 0.0 1
9 {} {0.571093387452 0.728605157166 0.513173408148} 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
@end
@data
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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
@data
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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