iterations/neb0_image06_iter40.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849040236063 0.307598594299 0.0634140697432} Si1 1 0.0 1
14 {} {0.849713866869 0.38517125352 0.443806358542} Si2 2 0.0 1
14 {} {0.098977301252 0.307370805589 0.192125515264} Si3 3 0.0 1
14 {} {0.0989796887711 0.383518526603 0.318271494413} Si4 4 0.0 1
14 {} {0.856427448644 0.540757555979 0.436412872073} Si5 5 0.0 1
14 {} {0.103344971958 0.537645814615 0.307646982009} Si6 6 0.0 1
14 {} {0.849209375863 0.458884774445 0.0663630043799} Si7 7 0.0 1
14 {} {0.845329495587 0.229702402102 0.44187891098} Si8 8 0.0 1
14 {} {0.099795671633 0.458640960571 0.191591114027} Si9 9 0.0 1
14 {} {0.0951609683445 0.228950944936 0.314130626578} Si10 10 0.0 1
8 {} {0.358444162326 0.593865790708 0.518099834466} O1 11 0.0 1
14 {} {0.317862897053 0.655979230297 0.520778795679} Si11 12 0.0 1
8 {} {0.111584775591 0.590079219238 0.21127662907} O2 13 0.0 1
1 {} {0.0122713821971 0.593289388426 0.150159955156} H1 14 0.0 1
8 {} {0.334460067043 0.177995067508 0.540660834862} O3 15 0.0 1
1 {} {0.933435012828 0.175204580577 0.60134343808} H2 16 0.0 1
8 {} {0.0841112721023 0.17710681215 0.216073917767} O4 17 0.0 1
1 {} {0.183121105124 0.173795764924 0.155787158159} H3 18 0.0 1
14 {} {0.849383017308 0.307949690899 0.565472222868} Si12 19 0.0 1
14 {} {0.849357849982 0.384182179964 0.938373695032} Si13 20 0.0 1
14 {} {0.0992512878661 0.308844558572 0.693471785067} Si14 21 0.0 1
14 {} {0.100009173021 0.387260948258 0.813719559178} Si15 22 0.0 1
14 {} {0.850000378583 0.537466514109 0.948036265481} Si16 23 0.0 1
14 {} {0.101987935789 0.541699021525 0.825967015816} Si17 24 0.0 1
14 {} {0.850920432428 0.463950075903 0.563073318659} Si18 25 0.0 1
14 {} {0.845335139318 0.228947402395 0.942335121729} Si19 26 0.0 1
14 {} {0.0997167676689 0.466348210126 0.691576411421} Si20 27 0.0 1
14 {} {0.0955112642379 0.229949503568 0.815257335807} Si21 28 0.0 1
8 {} {0.364424327495 0.5891829023 0.0463765293569} O5 29 0.0 1
1 {} {0.263706599547 0.593584789927 0.105384877615} H4 30 0.0 1
8 {} {0.140277313351 0.603586734025 0.769382165335} O6 31 0.0 1
1 {} {0.0550757580371 0.62109382058 0.718590654574} H5 32 0.0 1
8 {} {0.334253055165 0.177248145563 0.040969612024} O7 33 0.0 1
1 {} {0.933344421932 0.173921503892 0.101142137751} H6 34 0.0 1
8 {} {0.0844547021896 0.179151952276 0.714302483913} O8 35 0.0 1
1 {} {0.183955681996 0.17569174331 0.654303794321} H7 36 0.0 1
14 {} {0.349113893291 0.307607108078 0.0635064824584} Si22 37 0.0 1
14 {} {0.349211395145 0.3854123592 0.4432153001} Si23 38 0.0 1
14 {} {0.599090411738 0.307679522361 0.192138120553} Si24 39 0.0 1
14 {} {0.59997431937 0.383699156492 0.318887696272} Si25 40 0.0 1
14 {} {0.354795623923 0.538516663681 0.430170025961} Si26 41 0.0 1
14 {} {0.607192389157 0.539099518868 0.309834640013} Si27 42 0.0 1
14 {} {0.351715613031 0.458685949588 0.0685034490389} Si28 43 0.0 1
14 {} {0.345213737117 0.229515036056 0.441665926575} Si29 44 0.0 1
14 {} {0.6014815819 0.459566385277 0.194475098984} Si30 45 0.0 1
14 {} {0.595348038684 0.229291616598 0.314197553994} Si31 46 0.0 1
8 {} {0.857854954655 0.592831009171 0.533198872046} O9 47 0.0 1
1 {} {0.942331908136 0.621021838222 0.521307205435} H8 48 0.0 1
8 {} {0.613746204323 0.591377068768 0.213001085109} O10 49 0.0 1
1 {} {0.513705668593 0.593801436667 0.15203772378} H9 50 0.0 1
8 {} {0.834212089999 0.178245645578 0.541000565891} O11 51 0.0 1
1 {} {0.43359249141 0.174786746659 0.600998069057} H10 52 0.0 1
8 {} {0.584488049975 0.177507219209 0.215994654132} O12 53 0.0 1
1 {} {0.683450767341 0.174136996014 0.155695228258} H11 54 0.0 1
14 {} {0.348845911198 0.307928469001 0.565184951538} Si32 55 0.0 1
14 {} {0.350207142842 0.384379201043 0.939107449367} Si33 56 0.0 1
14 {} {0.599037659225 0.308329702639 0.692890839282} Si34 57 0.0 1
14 {} {0.599568145111 0.386313248225 0.813259606122} Si35 58 0.0 1
14 {} {0.348748611316 0.536513746195 0.951106115485} Si36 59 0.0 1
14 {} {0.597221925435 0.539058042462 0.82542754447} Si37 60 0.0 1
14 {} {0.350005466873 0.46432131729 0.563837818854} Si38 61 0.0 1
14 {} {0.345486222377 0.228925497295 0.9424850544} Si39 62 0.0 1
14 {} {0.600741578521 0.464553878866 0.690526131144} Si40 63 0.0 1
14 {} {0.595324912906 0.229641068559 0.815052269856} Si41 64 0.0 1
8 {} {0.861561007587 0.590138799817 0.0440497212876} O13 65 0.0 1
1 {} {0.762356886792 0.593977478128 0.104815533821} H12 66 0.0 1
8 {} {0.594047485243 0.595427186393 0.743460661157} O14 67 0.0 1
14 {} {0.603583244035 0.658496000765 0.740450913473} Si42 68 0.0 1
8 {} {0.83439111735 0.177280138624 0.0408196039646} O15 69 0.0 1
1 {} {0.433262853775 0.173993490876 0.101264366529} H13 70 0.0 1
8 {} {0.584335994504 0.17865427412 0.714623095651} O16 71 0.0 1
1 {} {0.6836864355 0.175421902455 0.654418555995} H14 72 0.0 1
7 {} {0.474316913784 0.68808519259 0.61641243513} N 73 0.0 1
1 {} {0.432690022183 0.752828714242 0.655704735576} H16 74 0.0 1
9 {} {0.797418232958 0.679671207192 0.717682249737} F4 75 0.0 1
9 {} {0.311116812988 0.678650577813 0.383741763133} F5 76 0.0 1
9 {} {0.542516274293 0.682051871046 0.869585324558} F3 77 0.0 1
9 {} {0.126040206419 0.669446522315 0.572960154823} F1 78 0.0 1
9 {} {0.431127128977 0.790716226258 0.665573897605} F2 79 0.0 1
9 {} {0.589650569613 0.70123208914 0.522426335842} 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
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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