iterations/neb0_image01_iter69.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 {} {0.848015446727 0.306764789637 0.0634318622506} Si1 1 0.0 1
14 {} {0.847952640206 0.385097311185 0.444769820805} Si2 2 0.0 1
14 {} {0.0977995351183 0.306771116779 0.193350056639} Si3 3 0.0 1
14 {} {0.0977876667126 0.383024614345 0.318161239875} Si4 4 0.0 1
14 {} {0.853466425234 0.540640513416 0.435095730111} Si5 5 0.0 1
14 {} {0.102893244675 0.53704051381 0.308625092245} Si6 6 0.0 1
14 {} {0.850059568207 0.458158027317 0.0647581384389} Si7 7 0.0 1
14 {} {0.844454165778 0.228897265964 0.442003099855} Si8 8 0.0 1
14 {} {0.0990255748187 0.45814478176 0.193074864928} Si9 9 0.0 1
14 {} {0.0944665214118 0.228237713909 0.314263116538} Si10 10 0.0 1
8 {} {0.361892522936 0.593087675534 0.517908991842} O1 11 0.0 1
14 {} {0.344305716341 0.656987510967 0.521124178765} Si11 12 0.0 1
8 {} {0.111110205991 0.58955340381 0.213129597345} O2 13 0.0 1
1 {} {0.0114772822726 0.593179257545 0.15277240497} H1 14 0.0 1
8 {} {0.333732152784 0.177707475144 0.541561104458} O3 15 0.0 1
1 {} {0.932922959077 0.174495893955 0.601846715226} H2 16 0.0 1
8 {} {0.0835031661402 0.176594660104 0.216003947021} O4 17 0.0 1
1 {} {0.182476381881 0.173117235917 0.155810209571} H3 18 0.0 1
14 {} {0.848012984336 0.307380473778 0.564273991159} Si12 19 0.0 1
14 {} {0.849249933012 0.383183279253 0.939033359193} Si13 20 0.0 1
14 {} {0.098153040294 0.307510924331 0.693160687761} Si14 21 0.0 1
14 {} {0.0989835185981 0.38536310429 0.81214018971} Si15 22 0.0 1
14 {} {0.850250454648 0.536913425926 0.949088832065} Si16 23 0.0 1
14 {} {0.0989176421583 0.540643785394 0.822892705397} Si17 24 0.0 1
14 {} {0.84962742598 0.4638482965 0.563154082576} Si18 25 0.0 1
14 {} {0.844418409911 0.228162853646 0.942651958888} Si19 26 0.0 1
14 {} {0.0986343248762 0.46406693714 0.693340617059} Si20 27 0.0 1
14 {} {0.0944414290575 0.228925621232 0.814913358017} Si21 28 0.0 1
8 {} {0.361029738192 0.588620709354 0.0463356446705} O5 29 0.0 1
1 {} {0.261361894467 0.593257957727 0.106234462727} H4 30 0.0 1
8 {} {0.110686546462 0.596440504352 0.742846155546} O6 31 0.0 1
1 {} {0.0136687135493 0.62138124546 0.741051816891} H5 32 0.0 1
8 {} {0.333470979901 0.176456933583 0.0410340022403} O7 33 0.0 1
1 {} {0.932569412826 0.173169816551 0.101279622113} H6 34 0.0 1
8 {} {0.0837014165983 0.177896140271 0.714939310349} O8 35 0.0 1
1 {} {0.183036935937 0.174539875397 0.654854839847} H7 36 0.0 1
14 {} {0.347767095667 0.306647054522 0.0635422913117} Si22 37 0.0 1
14 {} {0.348336086906 0.384862260735 0.444250261162} Si23 38 0.0 1
14 {} {0.597908751045 0.306693944691 0.193169740985} Si24 39 0.0 1
14 {} {0.598496697323 0.383006662973 0.317676312268} Si25 40 0.0 1
14 {} {0.355149633658 0.538813341746 0.432848219215} Si26 41 0.0 1
14 {} {0.605474653398 0.536885581826 0.307261962006} Si27 42 0.0 1
14 {} {0.348767247976 0.457810182583 0.0658956099148} Si28 43 0.0 1
14 {} {0.34458559728 0.228845843062 0.441935738834} Si29 44 0.0 1
14 {} {0.600308968023 0.458004940895 0.19195011918} Si30 45 0.0 1
14 {} {0.594524874838 0.228173641021 0.314107166518} Si31 46 0.0 1
8 {} {0.843017862379 0.595658357109 0.517709555133} O9 47 0.0 1
1 {} {0.93949140458 0.621051234515 0.517381238514} H8 48 0.0 1
8 {} {0.613691050307 0.588974170263 0.210944082344} O10 49 0.0 1
1 {} {0.512457795807 0.592997768496 0.151947524704} H9 50 0.0 1
8 {} {0.833618237618 0.177780522356 0.541704508228} O11 51 0.0 1
1 {} {0.432976543646 0.17440630739 0.601732417893} H10 52 0.0 1
8 {} {0.583608169783 0.176485213182 0.215968555897} O12 53 0.0 1
1 {} {0.682540211283 0.17305726253 0.155731240532} H11 54 0.0 1
14 {} {0.348082315905 0.307286660474 0.564172684676} Si32 55 0.0 1
14 {} {0.348470384802 0.383050038848 0.93932539148} Si33 56 0.0 1
14 {} {0.598019517703 0.307392481903 0.693225387746} Si34 57 0.0 1
14 {} {0.598840352981 0.385103804614 0.81280255381} Si35 58 0.0 1
14 {} {0.347973396607 0.536484844559 0.950389573267} Si36 59 0.0 1
14 {} {0.597519256146 0.538605506433 0.825008673448} Si37 60 0.0 1
14 {} {0.349027493478 0.463228087424 0.563863017137} Si38 61 0.0 1
14 {} {0.344278540463 0.228094029333 0.942774168492} Si39 62 0.0 1
14 {} {0.599544312409 0.463405299771 0.692843678502} Si40 63 0.0 1
14 {} {0.594324276267 0.228878127078 0.815040214564} Si41 64 0.0 1
8 {} {0.861847849188 0.589441508636 0.0442557351378} O13 65 0.0 1
1 {} {0.761767746851 0.593368136217 0.104500853673} H12 66 0.0 1
8 {} {0.591712980767 0.593683547062 0.743156521065} O14 67 0.0 1
14 {} {0.603003389229 0.657681075295 0.741657663896} Si42 68 0.0 1
8 {} {0.833652930404 0.176548262015 0.0409935925835} O15 69 0.0 1
1 {} {0.432447634348 0.173049554519 0.101251469521} H13 70 0.0 1
8 {} {0.583647397147 0.177872412079 0.715020585819} O16 71 0.0 1
1 {} {0.682997011825 0.174582552104 0.654913840921} H14 72 0.0 1
7 {} {0.467168781786 0.683613339659 0.634677165878} N 73 0.0 1
1 {} {0.456636297753 0.724550023633 0.640734110927} H16 74 0.0 1
9 {} {0.806183066164 0.671993884928 0.720669249198} F4 75 0.0 1
9 {} {0.391930537387 0.680249948942 0.388613885917} F5 76 0.0 1
9 {} {0.562021677484 0.680711256435 0.875687784022} F3 77 0.0 1
9 {} {0.138567865536 0.670083298529 0.535673232276} F1 78 0.0 1
9 {} {0.425995471311 0.793603222665 0.664285692602} F2 79 0.0 1
9 {} {0.580105365116 0.796457486125 0.562042213873} 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
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@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
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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