./iterations/neb0_image05_iter2.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 {} {0.848691761195 0.307382848844 0.0628251119807} Si1 1 0.0 1
14 {} {0.849213059199 0.385211552464 0.444420257836} Si2 2 0.0 1
14 {} {0.0985640571072 0.307228241388 0.192774521292} Si3 3 0.0 1
14 {} {0.0989277875448 0.383277981414 0.317851782629} Si4 4 0.0 1
14 {} {0.857147145183 0.542012329222 0.437523711169} Si5 5 0.0 1
14 {} {0.103161142034 0.537430461082 0.306363408209} Si6 6 0.0 1
14 {} {0.847903650538 0.458575401322 0.0660049240935} Si7 7 0.0 1
14 {} {0.845050588758 0.229501007943 0.442128790936} Si8 8 0.0 1
14 {} {0.0991331124141 0.458400676624 0.192449694493} Si9 9 0.0 1
14 {} {0.0949364278907 0.228789101511 0.313935490759} Si10 10 0.0 1
8 {} {0.338407064308 0.590752556699 0.525209324621} O1 11 0.0 1
14 {} {0.349521483761 0.655948153624 0.518818583066} Si11 12 0.0 1
8 {} {0.112413264931 0.589590790829 0.210506498332} O2 13 0.0 1
1 {} {0.012479391939 0.593789517648 0.150531420796} H1 14 0.0 1
8 {} {0.334055022558 0.177867227561 0.540901135536} O3 15 0.0 1
1 {} {0.933142080776 0.174963307933 0.601475910804} H2 16 0.0 1
8 {} {0.0838694408388 0.177086099397 0.216011368901} O4 17 0.0 1
1 {} {0.182832991828 0.173560241302 0.155845785038} H3 18 0.0 1
14 {} {0.848992943426 0.307860532044 0.564650543432} Si12 19 0.0 1
14 {} {0.849301693156 0.383952451975 0.938920319125} Si13 20 0.0 1
14 {} {0.0987875302252 0.308598433923 0.694053275481} Si14 21 0.0 1
14 {} {0.0998634890777 0.386931079724 0.8126408777} Si15 22 0.0 1
14 {} {0.851461885854 0.537179949957 0.950101397374} Si16 23 0.0 1
14 {} {0.101356500255 0.541948008139 0.821047281484} Si17 24 0.0 1
14 {} {0.850697143082 0.464199019168 0.561476143273} Si18 25 0.0 1
14 {} {0.84503561302 0.228749328829 0.942646139464} Si19 26 0.0 1
14 {} {0.10014766266 0.465340369845 0.691569801844} Si20 27 0.0 1
14 {} {0.0951344139026 0.229757650035 0.814991275239} Si21 28 0.0 1
8 {} {0.362065811133 0.589143635848 0.0463467101242} O5 29 0.0 1
1 {} {0.262301627452 0.593706637484 0.106685847019} H4 30 0.0 1
8 {} {0.108813205502 0.599663397982 0.762007254752} O6 31 0.0 1
1 {} {0.0642956733398 0.624509969492 0.722801299512} H5 32 0.0 1
8 {} {0.334016325579 0.177196739345 0.0410733316177} O7 33 0.0 1
1 {} {0.933033300775 0.17370542664 0.101243682007} H6 34 0.0 1
8 {} {0.0842219217396 0.179012400081 0.714406818154} O8 35 0.0 1
1 {} {0.183623065606 0.175398364161 0.654455862822} H7 36 0.0 1
14 {} {0.348624221313 0.307379865823 0.0629211982769} Si22 37 0.0 1
14 {} {0.349444882258 0.384695631839 0.443859960442} Si23 38 0.0 1
14 {} {0.598731963079 0.307462771117 0.192680835573} Si24 39 0.0 1
14 {} {0.599652861428 0.38358676091 0.317765521718} Si25 40 0.0 1
14 {} {0.352136268791 0.539477491387 0.434896311548} Si26 41 0.0 1
14 {} {0.605698516142 0.540376625027 0.310823814148} Si27 42 0.0 1
14 {} {0.351699251308 0.458392866447 0.0674278754586} Si28 43 0.0 1
14 {} {0.344909415325 0.229243186475 0.442055932895} Si29 44 0.0 1
14 {} {0.600925212796 0.460030388884 0.19676359274} Si30 45 0.0 1
14 {} {0.595008599766 0.228997187784 0.313923690137} Si31 46 0.0 1
8 {} {0.858947047489 0.59332448016 0.528819468101} O9 47 0.0 1
1 {} {0.946868219928 0.621169304142 0.528251955295} H8 48 0.0 1
8 {} {0.616213762767 0.589902882444 0.208679024761} O10 49 0.0 1
1 {} {0.514042816623 0.594361551998 0.150726777119} H9 50 0.0 1
8 {} {0.833929662501 0.178235580872 0.541275318399} O11 51 0.0 1
1 {} {0.433096269785 0.174561708225 0.601190571264} H10 52 0.0 1
8 {} {0.584206795618 0.177326327543 0.215888380851} O12 53 0.0 1
1 {} {0.683132708597 0.173793817306 0.15567479045} H11 54 0.0 1
14 {} {0.348426747312 0.307529176548 0.564544617507} Si32 55 0.0 1
14 {} {0.350074347816 0.38401346919 0.939332990769} Si33 56 0.0 1
14 {} {0.598640362773 0.308119239407 0.693398224718} Si34 57 0.0 1
14 {} {0.599652288419 0.386094320328 0.812214925773} Si35 58 0.0 1
14 {} {0.35110395704 0.536868605502 0.952004789195} Si36 59 0.0 1
14 {} {0.599064537758 0.54035582895 0.821209587427} Si37 60 0.0 1
14 {} {0.350317914209 0.463146515953 0.562001529503} Si38 61 0.0 1
14 {} {0.345071086629 0.228756944162 0.942772546835} Si39 62 0.0 1
14 {} {0.600597880199 0.464342158597 0.691416795146} Si40 63 0.0 1
14 {} {0.595007077629 0.229507505193 0.814888465459} Si41 64 0.0 1
8 {} {0.862018568011 0.589707990382 0.0439376378637} O13 65 0.0 1
1 {} {0.762646603938 0.593706379865 0.105292326667} H12 66 0.0 1
8 {} {0.593588841598 0.595645678498 0.742837219876} O14 67 0.0 1
14 {} {0.597970011372 0.66056667761 0.740832964902} Si42 68 0.0 1
8 {} {0.834138660527 0.177198744956 0.0409795819855} O15 69 0.0 1
1 {} {0.433038248335 0.173708596722 0.101220816583} H13 70 0.0 1
8 {} {0.584010370444 0.178644301878 0.714655722842} O16 71 0.0 1
1 {} {0.683316632732 0.175229198159 0.654554312192} H14 72 0.0 1
7 {} {0.46308977461 0.686054243356 0.633521088542} N 73 0.0 1
1 {} {0.449916224658 0.73973002224 0.643552960125} H16 74 0.0 1
9 {} {0.798566294711 0.676528319095 0.721586690531} F4 75 0.0 1
9 {} {0.332919847013 0.68139278906 0.392467351739} F5 76 0.0 1
9 {} {0.550826943293 0.68058412043 0.876287146399} F3 77 0.0 1
9 {} {0.143696000968 0.666600085789 0.562517795365} F1 78 0.0 1
9 {} {0.429978815643 0.792437298549 0.664817609226} F2 79 0.0 1
9 {} {0.558496888381 0.72742677974 0.51108503291} F6 80 0.0 1
@end
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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
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@end
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Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end