./iterations/neb0_image09_iter57.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 {} {0.849658700449 0.307890774099 0.0626137405846} Si1 1 0.0 1
14 {} {0.850220171259 0.385219723961 0.44444257835} Si2 2 0.0 1
14 {} {0.0995835400918 0.307608150211 0.192679712931} Si3 3 0.0 1
14 {} {0.0999256583117 0.383578106219 0.318014257994} Si4 4 0.0 1
14 {} {0.860873994771 0.542556412875 0.439446336523} Si5 5 0.0 1
14 {} {0.104412301654 0.537945628868 0.304946066708} Si6 6 0.0 1
14 {} {0.849024013644 0.458874862305 0.0659886013609} Si7 7 0.0 1
14 {} {0.845903052918 0.229938128025 0.442292409613} Si8 8 0.0 1
14 {} {0.0998966992437 0.458734178943 0.193038364331} Si9 9 0.0 1
14 {} {0.0956595654685 0.229163597483 0.313661629018} Si10 10 0.0 1
8 {} {0.338727834183 0.592014765131 0.524822641152} O1 11 0.0 1
14 {} {0.352896483293 0.659158748412 0.516985819012} Si11 12 0.0 1
8 {} {0.112881565738 0.589547990833 0.208318986149} O2 13 0.0 1
1 {} {0.0123622972825 0.594243271312 0.149047315879} H1 14 0.0 1
8 {} {0.334893806396 0.178260420514 0.5404243478} O3 15 0.0 1
1 {} {0.933788138888 0.175264413307 0.601019824813} H2 16 0.0 1
8 {} {0.0846062700973 0.177432324875 0.215923360282} O4 17 0.0 1
1 {} {0.183603534676 0.173860621237 0.155804948126} H3 18 0.0 1
14 {} {0.850094296473 0.308155036582 0.565182267513} Si12 19 0.0 1
14 {} {0.84990173955 0.384478348409 0.938593582402} Si13 20 0.0 1
14 {} {0.100019780573 0.309578462357 0.694567629028} Si14 21 0.0 1
14 {} {0.100776082565 0.388287637916 0.812581847786} Si15 22 0.0 1
14 {} {0.852043042169 0.537689256963 0.951203812555} Si16 23 0.0 1
14 {} {0.103311255248 0.543365062461 0.820844852769} Si17 24 0.0 1
14 {} {0.851185576538 0.46428744499 0.560699293495} Si18 25 0.0 1
14 {} {0.846007453034 0.229249657493 0.942599558888} Si19 26 0.0 1
14 {} {0.101390450055 0.466949783024 0.690644919706} Si20 27 0.0 1
14 {} {0.0962540589769 0.230450876802 0.814937223042} Si21 28 0.0 1
8 {} {0.364051111572 0.58926998172 0.0469870587972} O5 29 0.0 1
1 {} {0.263579508301 0.594199313729 0.106758143001} H4 30 0.0 1
8 {} {0.110282897952 0.60461074244 0.779628221651} O6 31 0.0 1
1 {} {0.112433131407 0.625701662536 0.701665476573} H5 32 0.0 1
8 {} {0.33486479993 0.177740838534 0.0410787469043} O7 33 0.0 1
1 {} {0.933893827439 0.174038460056 0.100964058488} H6 34 0.0 1
8 {} {0.0849603919027 0.179912637266 0.71390694521} O8 35 0.0 1
1 {} {0.184516669753 0.1760160582 0.65420133238} H7 36 0.0 1
14 {} {0.349507719033 0.307914320976 0.0626756210356} Si22 37 0.0 1
14 {} {0.349999228678 0.385500623065 0.444314933294} Si23 38 0.0 1
14 {} {0.599565948964 0.308059523059 0.192591543421} Si24 39 0.0 1
14 {} {0.600292346877 0.383976450138 0.318440636906} Si25 40 0.0 1
14 {} {0.353639113783 0.541228907393 0.434714012481} Si26 41 0.0 1
14 {} {0.608983640026 0.541298925812 0.310498368442} Si27 42 0.0 1
14 {} {0.353302087836 0.458757265481 0.068507362656} Si28 43 0.0 1
14 {} {0.345565810089 0.229806790335 0.4421326157} Si29 44 0.0 1
14 {} {0.6029844758 0.460584920093 0.197984535861} Si30 45 0.0 1
14 {} {0.595796176643 0.22961443382 0.313877732974} Si31 46 0.0 1
8 {} {0.875392104861 0.590724659381 0.53924980212} O9 47 0.0 1
1 {} {0.948947131337 0.622590274334 0.530112474175} H8 48 0.0 1
8 {} {0.617129987371 0.591287889502 0.20963574742} O10 49 0.0 1
1 {} {0.514631842808 0.595649550113 0.151957042672} H9 50 0.0 1
8 {} {0.834645106054 0.178469324573 0.540777203914} O11 51 0.0 1
1 {} {0.433983318616 0.174749479669 0.600561115995} H10 52 0.0 1
8 {} {0.585008359496 0.177980256307 0.215838767309} O12 53 0.0 1
1 {} {0.684013075211 0.174371440134 0.155723515936} H11 54 0.0 1
14 {} {0.349167405271 0.308214749352 0.564463730918} Si32 55 0.0 1
14 {} {0.350715875779 0.384701470756 0.939625705376} Si33 56 0.0 1
14 {} {0.599278564618 0.308704991751 0.693562713175} Si34 57 0.0 1
14 {} {0.599922829375 0.38682571031 0.812307972206} Si35 58 0.0 1
14 {} {0.353643558462 0.537022417711 0.95351637339} Si36 59 0.0 1
14 {} {0.600569511466 0.54160562235 0.819073565981} Si37 60 0.0 1
14 {} {0.351374973687 0.464384597228 0.560377589562} Si38 61 0.0 1
14 {} {0.346225690611 0.229245390563 0.942753080807} Si39 62 0.0 1
14 {} {0.60095855602 0.465108566948 0.69099260487} Si40 63 0.0 1
14 {} {0.595994450972 0.229961054376 0.814593472202} Si41 64 0.0 1
8 {} {0.861220068409 0.590051027947 0.0445074123454} O13 65 0.0 1
1 {} {0.761990792143 0.594741283941 0.10577768927} H12 66 0.0 1
8 {} {0.593413631146 0.597249625761 0.744555141538} O14 67 0.0 1
14 {} {0.587566059651 0.663050646655 0.745921348606} Si42 68 0.0 1
8 {} {0.834874817091 0.177733389157 0.0408954561642} O15 69 0.0 1
1 {} {0.433861265762 0.174196857482 0.101215201808} H13 70 0.0 1
8 {} {0.584845560995 0.179140794977 0.714344635501} O16 71 0.0 1
1 {} {0.684156877987 0.175542947131 0.654325094701} H14 72 0.0 1
7 {} {0.441482657125 0.688986653247 0.64649930133} N 73 0.0 1
1 {} {0.435780192482 0.753605187449 0.655072622113} H16 74 0.0 1
9 {} {0.783284249799 0.68113547427 0.71853003648} F4 75 0.0 1
9 {} {0.266407718078 0.683371310811 0.393131924625} F5 76 0.0 1
9 {} {0.547100182849 0.678870463153 0.886062827479} F3 77 0.0 1
9 {} {0.140811312152 0.661349567558 0.584988001821} F1 78 0.0 1
9 {} {0.436962855234 0.791965023766 0.659140847014} F2 79 0.0 1
9 {} {0.552561833597 0.659831057991 0.451908103701} F6 80 0.0 1
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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}}}
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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 {{}}
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@data
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