iterations/neb0_image04_iter67.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848409092287 0.307223358318 0.0630170682666} Si1 1 0.0 1
14 {} {0.848569143975 0.385302805244 0.444914429296} Si2 2 0.0 1
14 {} {0.0984164998704 0.307072220903 0.193218642906} Si3 3 0.0 1
14 {} {0.0983588009042 0.383362587436 0.318085313216} Si4 4 0.0 1
14 {} {0.856239293642 0.541037522994 0.436855799194} Si5 5 0.0 1
14 {} {0.102974299957 0.537329022433 0.307018763548} Si6 6 0.0 1
14 {} {0.850063071957 0.458867466696 0.0644506319146} Si7 7 0.0 1
14 {} {0.84524917817 0.229287682772 0.442179962277} Si8 8 0.0 1
14 {} {0.0992238080858 0.45837645575 0.192532825312} Si9 9 0.0 1
14 {} {0.0951426986794 0.228545230638 0.31401376647} Si10 10 0.0 1
8 {} {0.353391708932 0.593707324491 0.519825587801} O1 11 0.0 1
14 {} {0.336700274637 0.658192102047 0.52138113265} Si11 12 0.0 1
8 {} {0.110811160814 0.589742710862 0.211866063498} O2 13 0.0 1
1 {} {0.0111584655192 0.593485457553 0.151443880111} H1 14 0.0 1
8 {} {0.334133324966 0.178037662159 0.541183593474} O3 15 0.0 1
1 {} {0.93326156969 0.174667759714 0.601524140425} H2 16 0.0 1
8 {} {0.0838483564828 0.176892440498 0.216003557641} O4 17 0.0 1
1 {} {0.182826861111 0.173251203226 0.155883622605} H3 18 0.0 1
14 {} {0.848924829024 0.307709065394 0.56456655709} Si12 19 0.0 1
14 {} {0.849354335629 0.383901948376 0.938958998736} Si13 20 0.0 1
14 {} {0.0990426742973 0.308266679617 0.6937814698} Si14 21 0.0 1
14 {} {0.0992972998839 0.386404520289 0.812179599306} Si15 22 0.0 1
14 {} {0.851066242769 0.53785829514 0.949275256953} Si16 23 0.0 1
14 {} {0.101660343506 0.541701075266 0.824608009454} Si17 24 0.0 1
14 {} {0.849941998494 0.464038288985 0.56278943346} Si18 25 0.0 1
14 {} {0.84517111221 0.228471831174 0.942581076667} Si19 26 0.0 1
14 {} {0.0989426813976 0.465131972365 0.693392713823} Si20 27 0.0 1
14 {} {0.0952969900309 0.229428294515 0.814703497722} Si21 28 0.0 1
8 {} {0.362900200048 0.58888575064 0.0477105852297} O5 29 0.0 1
1 {} {0.262148463294 0.593917856351 0.106493557845} H4 30 0.0 1
8 {} {0.123832882545 0.598706959053 0.752290953342} O6 31 0.0 1
1 {} {0.0259927677498 0.622389756554 0.737286002299} H5 32 0.0 1
8 {} {0.333979466638 0.17687129206 0.0410681371694} O7 33 0.0 1
1 {} {0.932985882532 0.173338877404 0.101130760339} H6 34 0.0 1
8 {} {0.084180888636 0.178548842976 0.714569370551} O8 35 0.0 1
1 {} {0.183551651237 0.17491686222 0.654620090476} H7 36 0.0 1
14 {} {0.348297539323 0.306998591273 0.063018310543} Si22 37 0.0 1
14 {} {0.348811198939 0.385328135478 0.444393881498} Si23 38 0.0 1
14 {} {0.598267452487 0.307187147318 0.193260953385} Si24 39 0.0 1
14 {} {0.599036876658 0.38357807113 0.3178774455} Si25 40 0.0 1
14 {} {0.353686002066 0.539905707549 0.434054264054} Si26 41 0.0 1
14 {} {0.606688406958 0.538181884808 0.308570553782} Si27 42 0.0 1
14 {} {0.350758396943 0.458019697725 0.0669844614974} Si28 43 0.0 1
14 {} {0.345191314348 0.229267855657 0.442021287466} Si29 44 0.0 1
14 {} {0.60195182384 0.458896856118 0.193372095834} Si30 45 0.0 1
14 {} {0.595201604982 0.228599296172 0.314029843823} Si31 46 0.0 1
8 {} {0.854371629522 0.593532953602 0.527412061587} O9 47 0.0 1
1 {} {0.93758166517 0.622670840198 0.517347024584} H8 48 0.0 1
8 {} {0.61436121942 0.590021742394 0.211929266886} O10 49 0.0 1
1 {} {0.513093958765 0.59407380958 0.152793129289} H9 50 0.0 1
8 {} {0.834021802833 0.178075193385 0.541394322143} O11 51 0.0 1
1 {} {0.433368633264 0.174461778502 0.601231871333} H10 52 0.0 1
8 {} {0.584141699651 0.176951157651 0.215979743091} O12 53 0.0 1
1 {} {0.683068628061 0.173387858377 0.15577414439} H11 54 0.0 1
14 {} {0.34864005822 0.307770008897 0.564111662573} Si32 55 0.0 1
14 {} {0.349069682201 0.383609152456 0.939286998343} Si33 56 0.0 1
14 {} {0.598570922202 0.307922058765 0.693422681786} Si34 57 0.0 1
14 {} {0.599168556254 0.385825326988 0.812339531628} Si35 58 0.0 1
14 {} {0.350696192378 0.536730038933 0.952199035763} Si36 59 0.0 1
14 {} {0.59851434146 0.540152917324 0.823834793361} Si37 60 0.0 1
14 {} {0.348921646336 0.463686297766 0.563480488077} Si38 61 0.0 1
14 {} {0.345098096083 0.228388217922 0.942700102745} Si39 62 0.0 1
14 {} {0.599557957124 0.464209392056 0.69260862153} Si40 63 0.0 1
14 {} {0.595052906359 0.229250919966 0.814721014522} Si41 64 0.0 1
8 {} {0.861763627865 0.590111718205 0.0447746372741} O13 65 0.0 1
1 {} {0.761637008132 0.594236516005 0.104773636883} H12 66 0.0 1
8 {} {0.593322952591 0.595350866246 0.742831535194} O14 67 0.0 1
14 {} {0.604487597255 0.659939250286 0.738268981109} Si42 68 0.0 1
8 {} {0.834026420645 0.176938437145 0.0409548048619} O15 69 0.0 1
1 {} {0.432970501569 0.173329423132 0.101223345496} H13 70 0.0 1
8 {} {0.584122577194 0.178311132883 0.714746880871} O16 71 0.0 1
1 {} {0.683450426036 0.174805752421 0.654700637913} H14 72 0.0 1
7 {} {0.471920904313 0.685803219138 0.62708799872} N 73 0.0 1
1 {} {0.432873024389 0.746843250487 0.655933104883} H16 74 0.0 1
9 {} {0.805597050527 0.674617913324 0.719331084929} F4 75 0.0 1
9 {} {0.365055531604 0.678707853285 0.384835566506} F5 76 0.0 1
9 {} {0.557247719068 0.679838224362 0.873650816492} F3 77 0.0 1
9 {} {0.13177548371 0.668738864997 0.547151814489} F1 78 0.0 1
9 {} {0.417473403218 0.78421557601 0.674145296138} F2 79 0.0 1
9 {} {0.58607984805 0.74109422272 0.52228683564} 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
{a b c A B G} {0 0 0} {7.6631 25.3262 10.83726 90 90 90} {{1 0 0} {0 1 0} {0 0 1}} {{1 0 0} {0 1 0} {0 0 1}} P1 1 {{7.6631 0 0} {0 25.3262 0} {0 0 10.83726}} {{0.130495491381 0 0} {0 0.0394848022996 0} {0 0 0.0922742464424}}
@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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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@Columns Subset
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