iterations/neb0_image05_iter64.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 {} {0.848820031548 0.307575285478 0.0634686261081} Si1 1 0.0 1
14 {} {0.849314723843 0.385190967536 0.444304665588} Si2 2 0.0 1
14 {} {0.0987705979064 0.307377710864 0.192723632807} Si3 3 0.0 1
14 {} {0.0985126608238 0.383631273511 0.31808841594} Si4 4 0.0 1
14 {} {0.854967948872 0.539975498048 0.436682010602} Si5 5 0.0 1
14 {} {0.101258854489 0.536806654962 0.30735476816} Si6 6 0.0 1
14 {} {0.850083281402 0.459423308117 0.0630744015123} Si7 7 0.0 1
14 {} {0.845177039111 0.229634214479 0.441999636416} Si8 8 0.0 1
14 {} {0.0981089367176 0.458528952769 0.191072029223} Si9 9 0.0 1
14 {} {0.0950547466195 0.228922041341 0.314206232574} Si10 10 0.0 1
8 {} {0.346115483347 0.59220714992 0.515677111894} O1 11 0.0 1
14 {} {0.330998609685 0.655800991634 0.516155876417} Si11 12 0.0 1
8 {} {0.110472695209 0.590016554797 0.213235591288} O2 13 0.0 1
1 {} {0.0119270702052 0.593282664225 0.151771649069} H1 14 0.0 1
8 {} {0.334493577091 0.178167309961 0.54082945526} O3 15 0.0 1
1 {} {0.933343806396 0.175137051352 0.60153173707} H2 16 0.0 1
8 {} {0.0842250017949 0.177104184928 0.216199103605} O4 17 0.0 1
1 {} {0.182941271222 0.173734968252 0.155791999185} H3 18 0.0 1
14 {} {0.849282891585 0.307905031075 0.56513554365} Si12 19 0.0 1
14 {} {0.849607793139 0.384078024223 0.938258666299} Si13 20 0.0 1
14 {} {0.0993922721926 0.308786242152 0.693533698835} Si14 21 0.0 1
14 {} {0.099538021794 0.386849928967 0.812667020367} Si15 22 0.0 1
14 {} {0.852003883131 0.53853181267 0.94683864976} Si16 23 0.0 1
14 {} {0.105835090551 0.541298057446 0.826453270672} Si17 24 0.0 1
14 {} {0.850327139823 0.463511116549 0.563993173896} Si18 25 0.0 1
14 {} {0.8451372173 0.228903448271 0.942440386089} Si19 26 0.0 1
14 {} {0.0989513443516 0.465394298774 0.693209107286} Si20 27 0.0 1
14 {} {0.0953737038527 0.229905239711 0.814996398612} Si21 28 0.0 1
8 {} {0.363949328037 0.589201586449 0.0471039196049} O5 29 0.0 1
1 {} {0.263159765503 0.593711507538 0.106141920191} H4 30 0.0 1
8 {} {0.133881678919 0.599372653885 0.75700004053} O6 31 0.0 1
1 {} {0.0312354703856 0.619889996379 0.732354366344} H5 32 0.0 1
8 {} {0.33437002777 0.177149331073 0.0408909824512} O7 33 0.0 1
1 {} {0.93306989537 0.173832535516 0.101156042412} H6 34 0.0 1
8 {} {0.0846262211415 0.178889697658 0.714757684452} O8 35 0.0 1
1 {} {0.183705573075 0.175495601681 0.654498390267} H7 36 0.0 1
14 {} {0.348778763655 0.307429264838 0.0634778109265} Si22 37 0.0 1
14 {} {0.348909574546 0.38518094952 0.443442544356} Si23 38 0.0 1
14 {} {0.598794134996 0.307649419907 0.192949484251} Si24 39 0.0 1
14 {} {0.599801956067 0.383976115982 0.31843230329} Si25 40 0.0 1
14 {} {0.352936761225 0.536923687217 0.430692345197} Si26 41 0.0 1
14 {} {0.607269228912 0.537650001241 0.308703835094} Si27 42 0.0 1
14 {} {0.35125093805 0.457964655786 0.0682520543026} Si28 43 0.0 1
14 {} {0.345031829543 0.229618967498 0.44186287993} Si29 44 0.0 1
14 {} {0.603041349779 0.458916431946 0.191811955574} Si30 45 0.0 1
14 {} {0.595080654492 0.229088573785 0.314322096765} Si31 46 0.0 1
8 {} {0.850778752805 0.593139425798 0.52836531555} O9 47 0.0 1
1 {} {0.937260182989 0.62116891112 0.515280488457} H8 48 0.0 1
8 {} {0.612814095062 0.590575909709 0.213996826256} O10 49 0.0 1
1 {} {0.512991469915 0.593402186635 0.152920799384} H9 50 0.0 1
8 {} {0.83439394116 0.178223945312 0.541101245913} O11 51 0.0 1
1 {} {0.433454439421 0.174914006901 0.601165005719} H10 52 0.0 1
8 {} {0.58447458382 0.177312331187 0.216189814219} O12 53 0.0 1
1 {} {0.683183277751 0.173992874416 0.155756651547} H11 54 0.0 1
14 {} {0.348701915934 0.307953310585 0.564443818678} Si32 55 0.0 1
14 {} {0.349193348647 0.383916846358 0.938785215843} Si33 56 0.0 1
14 {} {0.598649749356 0.308329619853 0.692887414277} Si34 57 0.0 1
14 {} {0.599254955457 0.386133803841 0.812994389724} Si35 58 0.0 1
14 {} {0.353395094402 0.536296380587 0.952598170365} Si36 59 0.0 1
14 {} {0.599174575853 0.539209602369 0.824105441789} Si37 60 0.0 1
14 {} {0.348440685089 0.462669017917 0.565054581257} Si38 61 0.0 1
14 {} {0.345169356392 0.22884300082 0.942594484279} Si39 62 0.0 1
14 {} {0.599657087528 0.464202376941 0.691745960376} Si40 63 0.0 1
14 {} {0.595020426928 0.229659553574 0.814913852647} Si41 64 0.0 1
8 {} {0.860166392188 0.590658634778 0.0438436874314} O13 65 0.0 1
1 {} {0.761312281531 0.593913188402 0.105259289506} H12 66 0.0 1
8 {} {0.590773576913 0.59528584897 0.741487635864} O14 67 0.0 1
14 {} {0.60682867704 0.6588179805 0.736286524206} Si42 68 0.0 1
8 {} {0.834344780764 0.177191410082 0.0407322520674} O15 69 0.0 1
1 {} {0.43307970462 0.173865990431 0.101334535697} H13 70 0.0 1
8 {} {0.584486824317 0.178569774643 0.714918654896} O16 71 0.0 1
1 {} {0.683541867355 0.175312923043 0.654587607376} H14 72 0.0 1
7 {} {0.486757321326 0.685634752698 0.612939128694} N 73 0.0 1
1 {} {0.414927086619 0.756577424567 0.668238907772} H16 74 0.0 1
9 {} {0.804273566528 0.676820782998 0.717202257852} F4 75 0.0 1
9 {} {0.348150645156 0.680387915767 0.382836180649} F5 76 0.0 1
9 {} {0.537786405949 0.685701664573 0.859414825805} F3 77 0.0 1
9 {} {0.138770552662 0.671254234119 0.561542976023} F1 78 0.0 1
9 {} {0.409782372498 0.793802045033 0.685593804978} F2 79 0.0 1
9 {} {0.616123683469 0.711075674256 0.533590038741} 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
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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