iterations/neb0_image09_iter21.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 {} {0.849554681972 0.308054646744 0.0623992409254} Si1 1 0.0 1
14 {} {0.850233992943 0.385371468551 0.444309505225} Si2 2 0.0 1
14 {} {0.0995076088589 0.307708019737 0.192387766363} Si3 3 0.0 1
14 {} {0.0996707370735 0.383672568494 0.317568688502} Si4 4 0.0 1
14 {} {0.860647595427 0.543209757415 0.439649174965} Si5 5 0.0 1
14 {} {0.102873489721 0.537742754421 0.304630128175} Si6 6 0.0 1
14 {} {0.846902575567 0.459244093296 0.0667211275905} Si7 7 0.0 1
14 {} {0.845952101008 0.230091143427 0.442254085942} Si8 8 0.0 1
14 {} {0.0992958012828 0.458719622095 0.192057929552} Si9 9 0.0 1
14 {} {0.0956594414625 0.229288696921 0.313589012146} Si10 10 0.0 1
8 {} {0.330561623776 0.591693840397 0.525308628096} O1 11 0.0 1
14 {} {0.349519218358 0.658945664769 0.51748719984} Si11 12 0.0 1
8 {} {0.113209295098 0.58949417328 0.208458246026} O2 13 0.0 1
1 {} {0.0132301783342 0.59440869076 0.148941882959} H1 14 0.0 1
8 {} {0.334828897248 0.178082661134 0.540244881121} O3 15 0.0 1
1 {} {0.933724621158 0.175370503803 0.600946549059} H2 16 0.0 1
8 {} {0.0845440892093 0.177532952489 0.215922538701} O4 17 0.0 1
1 {} {0.183557149497 0.17399378586 0.155808720283} H3 18 0.0 1
14 {} {0.850244182598 0.308333842722 0.565095488322} Si12 19 0.0 1
14 {} {0.849295275667 0.384823553915 0.939016014143} Si13 20 0.0 1
14 {} {0.0998409672825 0.309724727873 0.694775089932} Si14 21 0.0 1
14 {} {0.100694318033 0.388354574785 0.813193180115} Si15 22 0.0 1
14 {} {0.852319884191 0.537611217734 0.950868604967} Si16 23 0.0 1
14 {} {0.104156524909 0.543177214202 0.820776436823} Si17 24 0.0 1
14 {} {0.851287974332 0.464517731866 0.559939471888} Si18 25 0.0 1
14 {} {0.845970563471 0.229350847345 0.94252974909} Si19 26 0.0 1
14 {} {0.101346130098 0.466440931505 0.689957668686} Si20 27 0.0 1
14 {} {0.0961323492403 0.230576109827 0.814907836425} Si21 28 0.0 1
8 {} {0.363525560226 0.589570940068 0.0466696784342} O5 29 0.0 1
1 {} {0.263462770888 0.59419250267 0.107022219591} H4 30 0.0 1
8 {} {0.109281667032 0.603894830465 0.781676280087} O6 31 0.0 1
1 {} {0.107365327802 0.626669943978 0.705212976287} H5 32 0.0 1
8 {} {0.334858636186 0.177867693976 0.0410521857259} O7 33 0.0 1
1 {} {0.933866031192 0.174195952944 0.100993701847} H6 34 0.0 1
8 {} {0.085014329001 0.180064971197 0.713808473962} O8 35 0.0 1
1 {} {0.184577914755 0.176178261197 0.654086297446} H7 36 0.0 1
14 {} {0.349646629377 0.308076181924 0.0625410111586} Si22 37 0.0 1
14 {} {0.350276096912 0.384694559954 0.443310607594} Si23 38 0.0 1
14 {} {0.599671208849 0.3083193904 0.192373512027} Si24 39 0.0 1
14 {} {0.600795027048 0.384319738691 0.317948690776} Si25 40 0.0 1
14 {} {0.34971113165 0.540647769956 0.43561831106} Si26 41 0.0 1
14 {} {0.607026271266 0.542579299122 0.312994660806} Si27 42 0.0 1
14 {} {0.354435895781 0.459023982732 0.06919126952} Si28 43 0.0 1
14 {} {0.345483038622 0.229699117576 0.442150173034} Si29 44 0.0 1
14 {} {0.602330990195 0.461692619726 0.200441005296} Si30 45 0.0 1
14 {} {0.595800344165 0.229852016247 0.313872692256} Si31 46 0.0 1
8 {} {0.873693752201 0.59099997805 0.540356473179} O9 47 0.0 1
1 {} {0.953082998348 0.62163205185 0.53489901363} H8 48 0.0 1
8 {} {0.616989878859 0.591441959549 0.209309279527} O10 49 0.0 1
1 {} {0.515424574865 0.595714581025 0.150718409937} H9 50 0.0 1
8 {} {0.834576162243 0.178622575693 0.540716815807} O11 51 0.0 1
1 {} {0.433817236002 0.17475438087 0.600534676599} H10 52 0.0 1
8 {} {0.585036490187 0.178191710391 0.215900379496} O12 53 0.0 1
1 {} {0.684018051342 0.174549828918 0.155778458354} H11 54 0.0 1
14 {} {0.349073081478 0.307878333158 0.564845280588} Si32 55 0.0 1
14 {} {0.351516657019 0.384971240429 0.939703201719} Si33 56 0.0 1
14 {} {0.599522774348 0.308793862996 0.693508493628} Si34 57 0.0 1
14 {} {0.600329142734 0.386980130711 0.811959393071} Si35 58 0.0 1
14 {} {0.354472399071 0.537186741814 0.953594921394} Si36 59 0.0 1
14 {} {0.601254874559 0.541501739548 0.818949230461} Si37 60 0.0 1
14 {} {0.351788698561 0.46326273994 0.560510667555} Si38 61 0.0 1
14 {} {0.346211354267 0.229359483441 0.942682653747} Si39 62 0.0 1
14 {} {0.601639187771 0.465086762246 0.690633076991} Si40 63 0.0 1
14 {} {0.595988896438 0.230073842081 0.814591694672} Si41 64 0.0 1
8 {} {0.861763161057 0.590224901129 0.0435359736397} O13 65 0.0 1
1 {} {0.76339871506 0.594384943244 0.105581154633} H12 66 0.0 1
8 {} {0.595800515276 0.596841575882 0.742884849215} O14 67 0.0 1
14 {} {0.593489025862 0.66251151372 0.743195727333} Si42 68 0.0 1
8 {} {0.834867634941 0.177855651712 0.0408809819178} O15 69 0.0 1
1 {} {0.433879094714 0.174364218868 0.101182943992} H13 70 0.0 1
8 {} {0.584730558411 0.179293054689 0.714257196203} O16 71 0.0 1
1 {} {0.684082724253 0.175752915883 0.654248915926} H14 72 0.0 1
7 {} {0.447042629441 0.68845246164 0.643604803534} N 73 0.0 1
1 {} {0.441923765702 0.752103086955 0.647167531619} H16 74 0.0 1
9 {} {0.790706480742 0.680705681131 0.72111951176} F4 75 0.0 1
9 {} {0.263751052722 0.682176829787 0.392263836705} F5 76 0.0 1
9 {} {0.540651070227 0.680221494593 0.879758273648} F3 77 0.0 1
9 {} {0.138010074857 0.663124936658 0.58766826551} F1 78 0.0 1
9 {} {0.43610960328 0.79043996297 0.661957462682} F2 79 0.0 1
9 {} {0.555510212191 0.657903564289 0.455043196121} 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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@data
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Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
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@data
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