iterations/neb0_image09_iter1.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 {} {0.849607160807 0.308115113037 0.0622009313886} Si1 1 0.0 1
14 {} {0.850348243154 0.38540034591 0.444189686452} Si2 2 0.0 1
14 {} {0.0995408698102 0.307776353111 0.192304653733} Si3 3 0.0 1
14 {} {0.0998343049399 0.383664717612 0.317593994934} Si4 4 0.0 1
14 {} {0.860672090758 0.543349640059 0.440329091847} Si5 5 0.0 1
14 {} {0.102975467317 0.537778107178 0.30414436208} Si6 6 0.0 1
14 {} {0.84662808324 0.459290963524 0.0668114991818} Si7 7 0.0 1
14 {} {0.846010967205 0.2301876248 0.442276941837} Si8 8 0.0 1
14 {} {0.0992541154115 0.458692634686 0.191821131544} Si9 9 0.0 1
14 {} {0.0957313832403 0.229384339911 0.313582828307} Si10 10 0.0 1
8 {} {0.31577746435 0.58860991486 0.531765683526} O1 11 0.0 1
14 {} {0.348525701155 0.654896289169 0.518343092213} Si11 12 0.0 1
8 {} {0.113192158077 0.589680526204 0.208183185464} O2 13 0.0 1
1 {} {0.0131951371263 0.594489560871 0.148428077099} H1 14 0.0 1
8 {} {0.334884529558 0.178124337596 0.540167663062} O3 15 0.0 1
1 {} {0.933738086077 0.175414266184 0.600883219162} H2 16 0.0 1
8 {} {0.0846054614397 0.177612618051 0.215951267672} O4 17 0.0 1
1 {} {0.183559880165 0.174064930132 0.155810255365} H3 18 0.0 1
14 {} {0.850412689375 0.308420076357 0.565135229152} Si12 19 0.0 1
14 {} {0.849503802374 0.384907870191 0.938903855298} Si13 20 0.0 1
14 {} {0.099931502822 0.309839864206 0.695010779955} Si14 21 0.0 1
14 {} {0.100852593229 0.388586526371 0.813237764287} Si15 22 0.0 1
14 {} {0.853068927406 0.537804754805 0.950914316079} Si16 23 0.0 1
14 {} {0.1046498075 0.543406117577 0.820059735324} Si17 24 0.0 1
14 {} {0.851698269874 0.464527763056 0.559989822037} Si18 25 0.0 1
14 {} {0.845979714933 0.229420927724 0.942476725182} Si19 26 0.0 1
14 {} {0.101560470847 0.466734858044 0.690210177051} Si20 27 0.0 1
14 {} {0.096204525467 0.230684819726 0.814909549141} Si21 28 0.0 1
8 {} {0.363679625874 0.589704479488 0.0467416410174} O5 29 0.0 1
1 {} {0.263521086376 0.594260514047 0.10715358628} H4 30 0.0 1
8 {} {0.10944674631 0.604102180922 0.778606347056} O6 31 0.0 1
1 {} {0.109446981701 0.626626998015 0.709034480236} H5 32 0.0 1
8 {} {0.334961885501 0.177971137054 0.041033258618} O7 33 0.0 1
1 {} {0.933886090741 0.174283377932 0.100985974044} H6 34 0.0 1
8 {} {0.0851528878309 0.180172514212 0.71381022113} O8 35 0.0 1
1 {} {0.184624715982 0.176289426647 0.654017804094} H7 36 0.0 1
14 {} {0.349742345419 0.308158935632 0.0623789260722} Si22 37 0.0 1
14 {} {0.350459463307 0.384627404209 0.443390639805} Si23 38 0.0 1
14 {} {0.599781313708 0.30840047373 0.1923824897} Si24 39 0.0 1
14 {} {0.600842842577 0.384426359445 0.317796633953} Si25 40 0.0 1
14 {} {0.348834141632 0.540116932171 0.436625598491} Si26 41 0.0 1
14 {} {0.606113659595 0.543829504123 0.31440078316} Si27 42 0.0 1
14 {} {0.354832786827 0.459013246667 0.0692809468392} Si28 43 0.0 1
14 {} {0.345513071286 0.22976534285 0.44215825298} Si29 44 0.0 1
14 {} {0.60241382131 0.462185445569 0.201117996871} Si30 45 0.0 1
14 {} {0.595794761745 0.229977398269 0.313875922966} Si31 46 0.0 1
8 {} {0.875425921738 0.59092041318 0.541109905731} O9 47 0.0 1
1 {} {0.954503958521 0.621517060326 0.537463454559} H8 48 0.0 1
8 {} {0.618456047549 0.591229537348 0.207530065849} O10 49 0.0 1
1 {} {0.51563057259 0.595939458443 0.150292018543} H9 50 0.0 1
8 {} {0.834596338717 0.178692047912 0.540684003168} O11 51 0.0 1
1 {} {0.433797000761 0.174782116926 0.600487286305} H10 52 0.0 1
8 {} {0.5850808153 0.178307568187 0.21591277438} O12 53 0.0 1
1 {} {0.684074625274 0.174654044194 0.155823637664} H11 54 0.0 1
14 {} {0.349081717367 0.307891190461 0.564848036224} Si32 55 0.0 1
14 {} {0.351769958722 0.385068006853 0.939589094396} Si33 56 0.0 1
14 {} {0.599582214784 0.308875902145 0.693534373202} Si34 57 0.0 1
14 {} {0.600516647476 0.387029275619 0.811802812131} Si35 58 0.0 1
14 {} {0.354753316368 0.537264411164 0.95388275899} Si36 59 0.0 1
14 {} {0.601018664694 0.541852001872 0.818116195693} Si37 60 0.0 1
14 {} {0.3514639103 0.463077967502 0.560341779367} Si38 61 0.0 1
14 {} {0.346188325021 0.229467328284 0.942679224384} Si39 62 0.0 1
14 {} {0.601607427353 0.46515715892 0.690245544859} Si40 63 0.0 1
14 {} {0.596015615355 0.230175275281 0.814593867041} Si41 64 0.0 1
8 {} {0.862039384006 0.59035462406 0.0435491081024} O13 65 0.0 1
1 {} {0.763249439939 0.594377350515 0.105820154368} H12 66 0.0 1
8 {} {0.595752064503 0.59723631021 0.742869581333} O14 67 0.0 1
14 {} {0.591486029885 0.662993758745 0.740705045842} Si42 68 0.0 1
8 {} {0.834927294911 0.177932922251 0.0408523257056} O15 69 0.0 1
1 {} {0.433965032067 0.174447508317 0.101163523331} H13 70 0.0 1
8 {} {0.58480742804 0.179393513866 0.714264141202} O16 71 0.0 1
1 {} {0.684101575531 0.175855482794 0.654214644692} H14 72 0.0 1
7 {} {0.455462888924 0.687378282698 0.633906158298} N 73 0.0 1
1 {} {0.441549540292 0.751130598862 0.646103642006} H16 74 0.0 1
9 {} {0.789476409055 0.681006807251 0.722090740911} F4 75 0.0 1
9 {} {0.276209334077 0.682456130985 0.397939801196} F5 76 0.0 1
9 {} {0.539648044235 0.680161806877 0.877824755535} F3 77 0.0 1
9 {} {0.141141944992 0.662763108751 0.587669022737} F1 78 0.0 1
9 {} {0.436881330929 0.792032024363 0.662780032919} F2 79 0.0 1
9 {} {0.540790225343 0.658235782911 0.453134797649} 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
@end
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
@data
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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