iterations/neb0_image07_iter7.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849139615215 0.307735296727 0.0626115737209} Si1 1 0.0 1
14 {} {0.849751851392 0.385309384757 0.444328128126} Si2 2 0.0 1
14 {} {0.0990465951291 0.307490614288 0.19248491117} Si3 3 0.0 1
14 {} {0.0993374853134 0.383472649364 0.317710018591} Si4 4 0.0 1
14 {} {0.858976556393 0.542313775427 0.437915793721} Si5 5 0.0 1
14 {} {0.10299955165 0.537530342386 0.305711449706} Si6 6 0.0 1
14 {} {0.84732892198 0.458960216471 0.0664059145003} Si7 7 0.0 1
14 {} {0.845509442161 0.229827082628 0.442136782511} Si8 8 0.0 1
14 {} {0.099224987128 0.458547325359 0.192119706779} Si9 9 0.0 1
14 {} {0.0953134600111 0.229072384039 0.313827888011} Si10 10 0.0 1
8 {} {0.331276777141 0.591013754262 0.528031744797} O1 11 0.0 1
14 {} {0.343410380256 0.656044667261 0.521589898468} Si11 12 0.0 1
8 {} {0.112873579956 0.589691710669 0.209383124463} O2 13 0.0 1
1 {} {0.0127863464288 0.594106929265 0.149518361877} H1 14 0.0 1
8 {} {0.334455585885 0.177992642094 0.540559123608} O3 15 0.0 1
1 {} {0.933434480681 0.175180459741 0.601191004484} H2 16 0.0 1
8 {} {0.0842161573841 0.177335590898 0.215970459225} O4 17 0.0 1
1 {} {0.183192465572 0.173802252277 0.155827532605} H3 18 0.0 1
14 {} {0.849684597888 0.308121171966 0.564949466377} Si12 19 0.0 1
14 {} {0.849359115053 0.384418713635 0.938923599184} Si13 20 0.0 1
14 {} {0.0993501010004 0.309199023281 0.694428686313} Si14 21 0.0 1
14 {} {0.100343091653 0.387721179342 0.81293900117} Si15 22 0.0 1
14 {} {0.852168962466 0.537386549533 0.94999424136} Si16 23 0.0 1
14 {} {0.102586285849 0.541475214476 0.822136092721} Si17 24 0.0 1
14 {} {0.851150820183 0.464334606598 0.560775386184} Si18 25 0.0 1
14 {} {0.845503552411 0.229064710966 0.942519945584} Si19 26 0.0 1
14 {} {0.100766941308 0.466031326473 0.690873498978} Si20 27 0.0 1
14 {} {0.0956485059761 0.230193935967 0.815000469882} Si21 28 0.0 1
8 {} {0.362998977389 0.589493184998 0.0466936481187} O5 29 0.0 1
1 {} {0.262847927248 0.593952097503 0.106860254723} H4 30 0.0 1
8 {} {0.112326921665 0.600271448665 0.776028375486} O6 31 0.0 1
1 {} {0.0834598000534 0.62820526627 0.709137304192} H5 32 0.0 1
8 {} {0.334461301126 0.177564643772 0.041063893184} O7 33 0.0 1
1 {} {0.933452115638 0.173981067876 0.101117156612} H6 34 0.0 1
8 {} {0.0846599541918 0.17956991679 0.714103387608} O8 35 0.0 1
1 {} {0.184108897161 0.175823941144 0.6542486663} H7 36 0.0 1
14 {} {0.34917015454 0.307756572827 0.0627529090202} Si22 37 0.0 1
14 {} {0.349928344729 0.384680740833 0.443582214095} Si23 38 0.0 1
14 {} {0.599236933396 0.30792377466 0.192451172679} Si24 39 0.0 1
14 {} {0.600242119866 0.384004686955 0.317800165056} Si25 40 0.0 1
14 {} {0.350648977578 0.539126290013 0.434089065214} Si26 41 0.0 1
14 {} {0.606176096495 0.541650850024 0.312764150027} Si27 42 0.0 1
14 {} {0.353179732137 0.458726696612 0.0683437459332} Si28 43 0.0 1
14 {} {0.345208368564 0.229490491257 0.442021195004} Si29 44 0.0 1
14 {} {0.601563581732 0.4610381875 0.198863368041} Si30 45 0.0 1
14 {} {0.595403047295 0.229459085035 0.313978385787} Si31 46 0.0 1
8 {} {0.866252451833 0.592415876092 0.535382257763} O9 47 0.0 1
1 {} {0.950907005273 0.621449117356 0.532341788328} H8 48 0.0 1
8 {} {0.617074234819 0.590774298352 0.208440480175} O10 49 0.0 1
1 {} {0.514636205341 0.595087826828 0.150394426054} H9 50 0.0 1
8 {} {0.834249681162 0.178452928935 0.540997367745} O11 51 0.0 1
1 {} {0.433452044557 0.174667397486 0.600853308455} H10 52 0.0 1
8 {} {0.584622174998 0.177797387049 0.215891800134} O12 53 0.0 1
1 {} {0.683591705384 0.174206392873 0.155744574119} H11 54 0.0 1
14 {} {0.348747542758 0.307713905746 0.564788460661} Si32 55 0.0 1
14 {} {0.350895824023 0.384524388612 0.939461924522} Si33 56 0.0 1
14 {} {0.599114159804 0.308481583358 0.69338784647} Si34 57 0.0 1
14 {} {0.600047191844 0.386554399436 0.812069635228} Si35 58 0.0 1
14 {} {0.352639691082 0.536988057595 0.952366814252} Si36 59 0.0 1
14 {} {0.600135350902 0.540808288939 0.820537109668} Si37 60 0.0 1
14 {} {0.350967350652 0.463102934132 0.56130887307} Si38 61 0.0 1
14 {} {0.345620020203 0.229089086262 0.942677080875} Si39 62 0.0 1
14 {} {0.601070689886 0.464748506948 0.690835923856} Si40 63 0.0 1
14 {} {0.595494387692 0.229822902454 0.814797148345} Si41 64 0.0 1
8 {} {0.862003255305 0.590088891807 0.0439216602976} O13 65 0.0 1
1 {} {0.763093074748 0.594019612 0.105398323441} H12 66 0.0 1
8 {} {0.59413149646 0.596804238136 0.742304185224} O14 67 0.0 1
14 {} {0.598563317848 0.661035498058 0.742993564532} Si42 68 0.0 1
8 {} {0.834510164814 0.177550150846 0.0409266846627} O15 69 0.0 1
1 {} {0.433483304046 0.174064258117 0.101193048773} H13 70 0.0 1
8 {} {0.584387627364 0.17899993065 0.714453787921} O16 71 0.0 1
1 {} {0.68370386307 0.175526306167 0.654390702883} H14 72 0.0 1
7 {} {0.45696061182 0.687286102542 0.637843352406} N 73 0.0 1
1 {} {0.444367493122 0.74828219301 0.646383986845} H16 74 0.0 1
9 {} {0.793941805005 0.678791893423 0.721457750449} F4 75 0.0 1
9 {} {0.300573834391 0.681719268416 0.389307072503} F5 76 0.0 1
9 {} {0.544846491295 0.680475163263 0.876872048728} F3 77 0.0 1
9 {} {0.14237883163 0.66472967236 0.575006445958} F1 78 0.0 1
9 {} {0.434388646164 0.788750800586 0.662384497679} F2 79 0.0 1
9 {} {0.557281690499 0.693532600932 0.48137453765} F6 80 0.0 1
@end
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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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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