./iterations/neb0_image09_iter46.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image09
@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 {} {0.849596486366 0.307942771958 0.0625893604089} Si1 1 0.0 1
14 {} {0.850225348681 0.385263541009 0.444352641642} Si2 2 0.0 1
14 {} {0.0995297493503 0.307640407994 0.192567768197} Si3 3 0.0 1
14 {} {0.0996960015957 0.383587648238 0.317823674553} Si4 4 0.0 1
14 {} {0.860077056378 0.542763302361 0.43967345686} Si5 5 0.0 1
14 {} {0.104324836891 0.53792984114 0.30523992715} Si6 6 0.0 1
14 {} {0.848322530293 0.4589394708 0.0663260411658} Si7 7 0.0 1
14 {} {0.845893966265 0.229974217375 0.442239493014} Si8 8 0.0 1
14 {} {0.0996213449811 0.45871640799 0.19272677691} Si9 9 0.0 1
14 {} {0.0956402628435 0.229194304891 0.313640978015} Si10 10 0.0 1
8 {} {0.337849542137 0.592202304924 0.523688294498} O1 11 0.0 1
14 {} {0.351322702155 0.659404781447 0.51783918805} Si11 12 0.0 1
8 {} {0.112958847366 0.589470749677 0.208392334395} O2 13 0.0 1
1 {} {0.0126644134705 0.594330570116 0.149034952551} H1 14 0.0 1
8 {} {0.334893638208 0.178167935591 0.540367118037} O3 15 0.0 1
1 {} {0.933757608518 0.175302270846 0.600996950189} H2 16 0.0 1
8 {} {0.0845965808656 0.177461133625 0.21591031371} O4 17 0.0 1
1 {} {0.183574984829 0.173891707116 0.155800666579} H3 18 0.0 1
14 {} {0.85009533966 0.308198772727 0.565182821604} Si12 19 0.0 1
14 {} {0.849600523987 0.384571880984 0.938828291132} Si13 20 0.0 1
14 {} {0.0998951509223 0.309575562244 0.69461956742} Si14 21 0.0 1
14 {} {0.100660466411 0.388262373047 0.812977544054} Si15 22 0.0 1
14 {} {0.852286362378 0.537590158593 0.951080873762} Si16 23 0.0 1
14 {} {0.103405557134 0.543427010866 0.8206198337} Si17 24 0.0 1
14 {} {0.851185034114 0.464290341845 0.560463610963} Si18 25 0.0 1
14 {} {0.845962033579 0.229283562524 0.942574878076} Si19 26 0.0 1
14 {} {0.101286569382 0.466798329079 0.690480878042} Si20 27 0.0 1
14 {} {0.0961645113721 0.23047077409 0.814960781962} Si21 28 0.0 1
8 {} {0.364042369358 0.589355823238 0.0468440714664} O5 29 0.0 1
1 {} {0.26365114782 0.594158584344 0.106761007615} H4 30 0.0 1
8 {} {0.109596591613 0.604512555017 0.780310765417} O6 31 0.0 1
1 {} {0.11043380437 0.625811880489 0.703080454043} H5 32 0.0 1
8 {} {0.33486733965 0.177779746301 0.0410715216285} O7 33 0.0 1
1 {} {0.933874425821 0.174079687285 0.100976022574} H6 34 0.0 1
8 {} {0.0849684125842 0.179954854602 0.713855732666} O8 35 0.0 1
1 {} {0.184517479348 0.176043908265 0.654164350287} H7 36 0.0 1
14 {} {0.34955338806 0.307976958578 0.0626806167632} Si22 37 0.0 1
14 {} {0.350011148097 0.385350810855 0.443867968004} Si23 38 0.0 1
14 {} {0.599603898216 0.30811873322 0.192479974132} Si24 39 0.0 1
14 {} {0.600536471929 0.384001232606 0.318297682446} Si25 40 0.0 1
14 {} {0.353065818078 0.541146717762 0.434519452082} Si26 41 0.0 1
14 {} {0.607854116918 0.541565290644 0.311008260339} Si27 42 0.0 1
14 {} {0.353555384814 0.45884338098 0.0687729202418} Si28 43 0.0 1
14 {} {0.345533564213 0.22972093054 0.442074427213} Si29 44 0.0 1
14 {} {0.602621867581 0.460762707642 0.19860385035} Si30 45 0.0 1
14 {} {0.59581275552 0.229697694488 0.313871161657} Si31 46 0.0 1
8 {} {0.874986185364 0.590881001503 0.539460505963} O9 47 0.0 1
1 {} {0.950503340499 0.622315169888 0.531556481226} H8 48 0.0 1
8 {} {0.616673258816 0.591397037419 0.210046509072} O10 49 0.0 1
1 {} {0.514868356122 0.595590449463 0.151772049277} H9 50 0.0 1
8 {} {0.834632378581 0.178527651816 0.540765111952} O11 51 0.0 1
1 {} {0.433920271168 0.174722238015 0.600566948402} H10 52 0.0 1
8 {} {0.585027397694 0.178063586188 0.215849450608} O12 53 0.0 1
1 {} {0.683997459613 0.174425760792 0.155745376349} H11 54 0.0 1
14 {} {0.34911806314 0.30808254429 0.564658677702} Si32 55 0.0 1
14 {} {0.35094651561 0.384811208556 0.939717479436} Si33 56 0.0 1
14 {} {0.599387522217 0.308720032219 0.693572523046} Si34 57 0.0 1
14 {} {0.600047772017 0.386805034519 0.812347064563} Si35 58 0.0 1
14 {} {0.353755751182 0.5371038784 0.953418599027} Si36 59 0.0 1
14 {} {0.600873085214 0.541694864219 0.818802846967} Si37 60 0.0 1
14 {} {0.351494020899 0.464420020963 0.560239494513} Si38 61 0.0 1
14 {} {0.346225767494 0.229274026195 0.942705853801} Si39 62 0.0 1
14 {} {0.601239963525 0.465036860293 0.690878876916} Si40 63 0.0 1
14 {} {0.595995458904 0.229981696748 0.814605618889} Si41 64 0.0 1
8 {} {0.861297453885 0.590057589365 0.0442028414375} O13 65 0.0 1
1 {} {0.762503698434 0.594659058585 0.105647328065} H12 66 0.0 1
8 {} {0.595188742697 0.597260166926 0.744204381117} O14 67 0.0 1
14 {} {0.588254430963 0.662859729686 0.745156671072} Si42 68 0.0 1
8 {} {0.834882152565 0.177779531715 0.0409035975401} O15 69 0.0 1
1 {} {0.433836250932 0.174245032023 0.101210165227} H13 70 0.0 1
8 {} {0.584800354556 0.179187134282 0.714291705908} O16 71 0.0 1
1 {} {0.684105690737 0.175598341508 0.654290291943} H14 72 0.0 1
7 {} {0.443065916559 0.689182292687 0.646194222729} N 73 0.0 1
1 {} {0.438277439911 0.75310887247 0.653074693552} H16 74 0.0 1
9 {} {0.784606461743 0.680619501949 0.719486375744} F4 75 0.0 1
9 {} {0.265660111023 0.682775161384 0.391927350133} F5 76 0.0 1
9 {} {0.545989193243 0.679260277167 0.884518252422} F3 77 0.0 1
9 {} {0.141125454046 0.661996294023 0.585724427202} F1 78 0.0 1
9 {} {0.436630026291 0.79109242688 0.659594716467} F2 79 0.0 1
9 {} {0.552939305097 0.6593661929 0.452875635877} F6 80 0.0 1
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RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
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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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AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
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Name string {{}}
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@data
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