iterations/neb0_image01_iter50.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 {} {0.847877390648 0.306674315847 0.0634426095428} Si1 1 0.0 1
14 {} {0.848065975592 0.385060826167 0.444795324225} Si2 2 0.0 1
14 {} {0.0977249319548 0.306705395592 0.193209756982} Si3 3 0.0 1
14 {} {0.0979763584597 0.382973977063 0.318079535135} Si4 4 0.0 1
14 {} {0.853458150721 0.540658554459 0.434929989787} Si5 5 0.0 1
14 {} {0.103148274644 0.537172857802 0.308807135224} Si6 6 0.0 1
14 {} {0.849582611039 0.458139973874 0.0647508521672} Si7 7 0.0 1
14 {} {0.844296870411 0.228862620295 0.441977913846} Si8 8 0.0 1
14 {} {0.0990980620094 0.458239181667 0.193151489161} Si9 9 0.0 1
14 {} {0.0943335901854 0.228210443108 0.314223381437} Si10 10 0.0 1
8 {} {0.362894538424 0.593089291158 0.518103499668} O1 11 0.0 1
14 {} {0.3456805123 0.657105334472 0.521080530973} Si11 12 0.0 1
8 {} {0.111417715394 0.589567580872 0.213019587885} O2 13 0.0 1
1 {} {0.0116456109131 0.593036012756 0.152708383055} H1 14 0.0 1
8 {} {0.333505104404 0.177649733851 0.54156674661} O3 15 0.0 1
1 {} {0.932728873268 0.174517334663 0.601926475605} H2 16 0.0 1
8 {} {0.0833010926821 0.176554347569 0.216017753371} O4 17 0.0 1
1 {} {0.182298325525 0.173102837394 0.155831078874} H3 18 0.0 1
14 {} {0.847781383446 0.307325374262 0.564255702618} Si12 19 0.0 1
14 {} {0.849080404256 0.38307718885 0.939017293097} Si13 20 0.0 1
14 {} {0.0979292336719 0.307425146823 0.693090105191} Si14 21 0.0 1
14 {} {0.0989584526739 0.385346610805 0.812074455261} Si15 22 0.0 1
14 {} {0.849886969658 0.536901503415 0.948708244689} Si16 23 0.0 1
14 {} {0.0987061958629 0.540663261376 0.822476917537} Si17 24 0.0 1
14 {} {0.849746017684 0.46389754921 0.563181852268} Si18 25 0.0 1
14 {} {0.84424988934 0.228115715712 0.942721588524} Si19 26 0.0 1
14 {} {0.0986751091588 0.464127212155 0.693227048803} Si20 27 0.0 1
14 {} {0.0942742505448 0.228873467747 0.814971769021} Si21 28 0.0 1
8 {} {0.360958638916 0.588603050348 0.0461188017444} O5 29 0.0 1
1 {} {0.261354837996 0.593170120468 0.106111616546} H4 30 0.0 1
8 {} {0.112394705664 0.596266630072 0.742385710102} O6 31 0.0 1
1 {} {0.0150441125117 0.621462611037 0.740531452727} H5 32 0.0 1
8 {} {0.33325202307 0.176436692755 0.041078412618} O7 33 0.0 1
1 {} {0.932400249906 0.173167639964 0.101349312759} H6 34 0.0 1
8 {} {0.0834924673421 0.177861065326 0.714959087042} O8 35 0.0 1
1 {} {0.182835305604 0.174536460776 0.65486243108} H7 36 0.0 1
14 {} {0.347685532585 0.306623626653 0.0634940931303} Si22 37 0.0 1
14 {} {0.3482904088 0.384964916452 0.44453391047} Si23 38 0.0 1
14 {} {0.597758528392 0.306576292318 0.19301549983} Si24 39 0.0 1
14 {} {0.598395485796 0.382833670245 0.317753475178} Si25 40 0.0 1
14 {} {0.355480335269 0.538862007514 0.432825523425} Si26 41 0.0 1
14 {} {0.605462313109 0.536888544515 0.30718630027} Si27 42 0.0 1
14 {} {0.348654325945 0.457876554298 0.0656412791609} Si28 43 0.0 1
14 {} {0.344457053798 0.228793967013 0.441942164009} Si29 44 0.0 1
14 {} {0.599832126851 0.457982032008 0.192278674294} Si30 45 0.0 1
14 {} {0.594386242052 0.228110761007 0.314045027819} Si31 46 0.0 1
8 {} {0.842897981563 0.595718091034 0.517545699635} O9 47 0.0 1
1 {} {0.939760188704 0.620887038498 0.518029685459} H8 48 0.0 1
8 {} {0.613592449315 0.588883320655 0.210672311093} O10 49 0.0 1
1 {} {0.512400727087 0.592853182152 0.151588296673} H9 50 0.0 1
8 {} {0.833430039826 0.177775377256 0.541755017881} O11 51 0.0 1
1 {} {0.432726472576 0.174379414452 0.601777882854} H10 52 0.0 1
8 {} {0.583448333559 0.176421521174 0.215933073922} O12 53 0.0 1
1 {} {0.682387380118 0.173027064386 0.155681415358} H11 54 0.0 1
14 {} {0.348003914013 0.307270897646 0.564203367951} Si32 55 0.0 1
14 {} {0.348482902151 0.38303139589 0.939263057232} Si33 56 0.0 1
14 {} {0.597888011127 0.307418898382 0.693304070296} Si34 57 0.0 1
14 {} {0.598742159143 0.385211781092 0.812619857379} Si35 58 0.0 1
14 {} {0.347300225153 0.536513753919 0.950173781815} Si36 59 0.0 1
14 {} {0.596859786504 0.538738909155 0.824844135316} Si37 60 0.0 1
14 {} {0.349025539283 0.46342306758 0.563923674236} Si38 61 0.0 1
14 {} {0.344118433295 0.228066019907 0.94281209151} Si39 62 0.0 1
14 {} {0.599515554358 0.463566603944 0.692630135551} Si40 63 0.0 1
14 {} {0.59419102938 0.228869149327 0.815089649114} Si41 64 0.0 1
8 {} {0.861836575459 0.589250238233 0.0443426274715} O13 65 0.0 1
1 {} {0.761881952213 0.593247095856 0.104724429666} H12 66 0.0 1
8 {} {0.591892093462 0.593793640594 0.742863041137} O14 67 0.0 1
14 {} {0.603877077359 0.657872197577 0.741123925074} Si42 68 0.0 1
8 {} {0.833481241584 0.176508933635 0.0410459371373} O15 69 0.0 1
1 {} {0.432271351392 0.173030023002 0.101267127357} H13 70 0.0 1
8 {} {0.583428673302 0.177880130566 0.715032065271} O16 71 0.0 1
1 {} {0.682781668949 0.174605701466 0.654918902098} H14 72 0.0 1
7 {} {0.468345234165 0.683910949648 0.634296821441} N 73 0.0 1
1 {} {0.457911627033 0.72494762618 0.640213635808} H16 74 0.0 1
9 {} {0.807244228504 0.672196013604 0.72149150739} F4 75 0.0 1
9 {} {0.390681377646 0.68026813575 0.387986776915} F5 76 0.0 1
9 {} {0.562244718436 0.681104757476 0.874807997036} F3 77 0.0 1
9 {} {0.140522606639 0.670551147358 0.536557051358} F1 78 0.0 1
9 {} {0.423525023494 0.793499134703 0.666189582227} F2 79 0.0 1
9 {} {0.57888953208 0.79562281153 0.564082894936} 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}}}
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@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order 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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@Columns Subset
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