iterations/neb0_image01_iter11.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 {} {0.847800888906 0.306652871715 0.0634461236892} Si1 1 0.0 1
14 {} {0.848076565186 0.385024895142 0.444677236203} Si2 2 0.0 1
14 {} {0.0976169836709 0.306685192237 0.193216012331} Si3 3 0.0 1
14 {} {0.0980214880182 0.382904339591 0.318105488938} Si4 4 0.0 1
14 {} {0.853688957747 0.540566809151 0.434570950825} Si5 5 0.0 1
14 {} {0.103323758235 0.537076092369 0.308570677064} Si6 6 0.0 1
14 {} {0.849168469512 0.4578840455 0.0651847090464} Si7 7 0.0 1
14 {} {0.844118456211 0.228833596133 0.441968176863} Si8 8 0.0 1
14 {} {0.099027033706 0.458104620892 0.193078051746} Si9 9 0.0 1
14 {} {0.0941898772817 0.228205454765 0.314285752281} Si10 10 0.0 1
8 {} {0.361996420153 0.593087453306 0.51871471252} O1 11 0.0 1
14 {} {0.348948889892 0.657347442995 0.52142591209} Si11 12 0.0 1
8 {} {0.111622160364 0.589511721553 0.212873062131} O2 13 0.0 1
1 {} {0.0117451972412 0.593086461758 0.152587238908} H1 14 0.0 1
8 {} {0.333251297166 0.177604409842 0.541619611841} O3 15 0.0 1
1 {} {0.932568111524 0.174523175611 0.602054052234} H2 16 0.0 1
8 {} {0.0831291590667 0.176546978609 0.216058395732} O4 17 0.0 1
1 {} {0.182138027899 0.173073454669 0.155876630578} H3 18 0.0 1
14 {} {0.847605552632 0.307310107602 0.564205708897} Si12 19 0.0 1
14 {} {0.849076144047 0.383015739227 0.938941116441} Si13 20 0.0 1
14 {} {0.0976883968463 0.307372954853 0.693099870325} Si14 21 0.0 1
14 {} {0.0988912121027 0.385287344035 0.812017963564} Si15 22 0.0 1
14 {} {0.849750748712 0.536555520471 0.949111604724} Si16 23 0.0 1
14 {} {0.0977745338207 0.539939072581 0.82330777345} Si17 24 0.0 1
14 {} {0.849707131719 0.463858404218 0.562926659236} Si18 25 0.0 1
14 {} {0.84410496726 0.228091339582 0.94279199099} Si19 26 0.0 1
14 {} {0.0987284809278 0.463946013949 0.69294446823} Si20 27 0.0 1
14 {} {0.0940924296407 0.228857264514 0.815057253649} Si21 28 0.0 1
8 {} {0.360580995278 0.588608303759 0.0459977910691} O5 29 0.0 1
1 {} {0.261092471188 0.593140220689 0.106181481109} H4 30 0.0 1
8 {} {0.111155090721 0.595918653696 0.742833036672} O6 31 0.0 1
1 {} {0.0170209644535 0.622426399971 0.738164507264} H5 32 0.0 1
8 {} {0.333083776701 0.176417477345 0.041111487136} O7 33 0.0 1
1 {} {0.93221497589 0.17314161485 0.101486571419} H6 34 0.0 1
8 {} {0.0833087016567 0.177849812348 0.715000194471} O8 35 0.0 1
1 {} {0.182645434596 0.174524653002 0.654887394601} H7 36 0.0 1
14 {} {0.347541976882 0.306609137511 0.0634681513423} Si22 37 0.0 1
14 {} {0.348425583326 0.384767129847 0.444342672739} Si23 38 0.0 1
14 {} {0.597673651988 0.306539166109 0.192971499847} Si24 39 0.0 1
14 {} {0.598466796659 0.382757603649 0.317722628737} Si25 40 0.0 1
14 {} {0.355328391518 0.538744260619 0.432952472924} Si26 41 0.0 1
14 {} {0.605342219416 0.536876738447 0.307250405586} Si27 42 0.0 1
14 {} {0.348614853163 0.457796043006 0.0655767355053} Si28 43 0.0 1
14 {} {0.3443189096 0.228738292201 0.441931667607} Si29 44 0.0 1
14 {} {0.599448505966 0.457900214429 0.192506006531} Si30 45 0.0 1
14 {} {0.594246135822 0.228040473747 0.31399376427} Si31 46 0.0 1
8 {} {0.84232120574 0.595810424867 0.516929922665} O9 47 0.0 1
1 {} {0.93967370161 0.620872278855 0.518997577891} H8 48 0.0 1
8 {} {0.613915298091 0.588661874154 0.209983963328} O10 49 0.0 1
1 {} {0.51241195968 0.592795227057 0.151108985636} H9 50 0.0 1
8 {} {0.833271044682 0.177770594933 0.541848316342} O11 51 0.0 1
1 {} {0.432438286686 0.174351641412 0.601881822842} H10 52 0.0 1
8 {} {0.583329926004 0.176346412641 0.215865040181} O12 53 0.0 1
1 {} {0.682226504617 0.172954899292 0.15554095106} H11 54 0.0 1
14 {} {0.347778179889 0.307177242943 0.564266496587} Si32 55 0.0 1
14 {} {0.348414145615 0.382981239309 0.939110656892} Si33 56 0.0 1
14 {} {0.597732464304 0.307372068743 0.693244450767} Si34 57 0.0 1
14 {} {0.59877502301 0.385167226293 0.812622278639} Si35 58 0.0 1
14 {} {0.347409316558 0.536464450192 0.949951066185} Si36 59 0.0 1
14 {} {0.597093452125 0.538884891799 0.824505598748} Si37 60 0.0 1
14 {} {0.34919687238 0.463195545566 0.563696275645} Si38 61 0.0 1
14 {} {0.343955129551 0.228055757376 0.942851890714} Si39 62 0.0 1
14 {} {0.599588799211 0.463544669922 0.692570535481} Si40 63 0.0 1
14 {} {0.594041145631 0.228857545977 0.815171345043} Si41 64 0.0 1
8 {} {0.862068412224 0.589090411057 0.044340020412} O13 65 0.0 1
1 {} {0.762051587987 0.593042650579 0.104721035569} H12 66 0.0 1
8 {} {0.591354509875 0.594150519409 0.742638769815} O14 67 0.0 1
14 {} {0.603614900068 0.658307511358 0.740516263337} Si42 68 0.0 1
8 {} {0.833351828636 0.176464782138 0.0411051861915} O15 69 0.0 1
1 {} {0.432135709786 0.172986365176 0.101281066887} H13 70 0.0 1
8 {} {0.583224116098 0.177884662154 0.715042663227} O16 71 0.0 1
1 {} {0.682564170971 0.17461605355 0.654894632597} H14 72 0.0 1
7 {} {0.471010334865 0.685743450837 0.633381771009} N 73 0.0 1
1 {} {0.45854109112 0.725933694591 0.640396979182} H16 74 0.0 1
9 {} {0.807953210159 0.672121672031 0.721121017602} F4 75 0.0 1
9 {} {0.390642560076 0.680374582775 0.385961616797} F5 76 0.0 1
9 {} {0.561904179593 0.681025109197 0.874860260329} F3 77 0.0 1
9 {} {0.144464049714 0.670460967406 0.537665837651} F1 78 0.0 1
9 {} {0.420822982038 0.79313460598 0.668309896338} F2 79 0.0 1
9 {} {0.57840579898 0.796084307675 0.566771462479} 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
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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