iterations/neb0_image07_iter3.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849147052988 0.307745788089 0.0625353316487} Si1 1 0.0 1
14 {} {0.849774561874 0.385307005654 0.444309100018} Si2 2 0.0 1
14 {} {0.0990506474365 0.30749964931 0.192527820221} Si3 3 0.0 1
14 {} {0.0993720941416 0.383471333665 0.317721323219} Si4 4 0.0 1
14 {} {0.858919422982 0.542589526281 0.438680309371} Si5 5 0.0 1
14 {} {0.103056684939 0.537581956116 0.305369624392} Si6 6 0.0 1
14 {} {0.847287370679 0.458937489667 0.0664073602226} Si7 7 0.0 1
14 {} {0.845525791872 0.229840432493 0.442187666889} Si8 8 0.0 1
14 {} {0.0991996453392 0.458547035019 0.192132711274} Si9 9 0.0 1
14 {} {0.0953291301343 0.229083786463 0.313775355337} Si10 10 0.0 1
8 {} {0.327959499076 0.590024326487 0.528460146322} O1 11 0.0 1
14 {} {0.347741358074 0.655473347199 0.519440670285} Si11 12 0.0 1
8 {} {0.11281728771 0.589653380894 0.209340494848} O2 13 0.0 1
1 {} {0.0128277151841 0.594132789087 0.149488835072} H1 14 0.0 1
8 {} {0.334466274202 0.177994477342 0.540540859817} O3 15 0.0 1
1 {} {0.933438102008 0.175186744845 0.60118225045} H2 16 0.0 1
8 {} {0.0842328125655 0.177345830247 0.215978373406} O4 17 0.0 1
1 {} {0.183194871556 0.173810092618 0.155828077295} H3 18 0.0 1
14 {} {0.849697622686 0.308135784072 0.564905330336} Si12 19 0.0 1
14 {} {0.849392071205 0.384426946353 0.938913353907} Si13 20 0.0 1
14 {} {0.0993570719047 0.309214483454 0.694507308313} Si14 21 0.0 1
14 {} {0.100354730822 0.387750219822 0.812941767731} Si15 22 0.0 1
14 {} {0.85225074905 0.537470284513 0.950375408311} Si16 23 0.0 1
14 {} {0.102937383008 0.542586927483 0.82074469428} Si17 24 0.0 1
14 {} {0.851185580932 0.464358091214 0.560741288115} Si18 25 0.0 1
14 {} {0.845505763159 0.229080519352 0.942551676407} Si19 26 0.0 1
14 {} {0.100836552026 0.466039334409 0.690887482725} Si20 27 0.0 1
14 {} {0.0956638318203 0.23021481089 0.814963054258} Si21 28 0.0 1
8 {} {0.362894113434 0.589444290091 0.046593179759} O5 29 0.0 1
1 {} {0.262900682643 0.593976557862 0.106904948354} H4 30 0.0 1
8 {} {0.110004951292 0.60090678306 0.77287784738} O6 31 0.0 1
1 {} {0.0858770620806 0.62656781953 0.713308002313} H5 32 0.0 1
8 {} {0.334482828524 0.177579342029 0.0410561441688} O7 33 0.0 1
1 {} {0.933457485549 0.173991269863 0.101115650939} H6 34 0.0 1
8 {} {0.0846814377894 0.179587133798 0.714107397824} O8 35 0.0 1
1 {} {0.184120012974 0.17583917623 0.654239637522} H7 36 0.0 1
14 {} {0.349179448334 0.307766447957 0.0626732992082} Si22 37 0.0 1
14 {} {0.34994531006 0.384665731489 0.443616556016} Si23 38 0.0 1
14 {} {0.599251866099 0.307929440849 0.192513489197} Si24 39 0.0 1
14 {} {0.600245532537 0.384005421917 0.317785951621} Si25 40 0.0 1
14 {} {0.350531347865 0.539612163594 0.435331888576} Si26 41 0.0 1
14 {} {0.605959751344 0.541997060269 0.312670906071} Si27 42 0.0 1
14 {} {0.353239368232 0.458706220368 0.068351569924} Si28 43 0.0 1
14 {} {0.345209730993 0.229501288112 0.442088101329} Si29 44 0.0 1
14 {} {0.601644468336 0.461094821248 0.198923859542} Si30 45 0.0 1
14 {} {0.595401429402 0.229480794616 0.313917772281} Si31 46 0.0 1
8 {} {0.866972661932 0.592193431859 0.535062088971} O9 47 0.0 1
1 {} {0.9507556429 0.621372454436 0.532765704803} H8 48 0.0 1
8 {} {0.617284056357 0.590617372101 0.208153084039} O10 49 0.0 1
1 {} {0.514792654077 0.595136929993 0.150482450717} H9 50 0.0 1
8 {} {0.834260029889 0.178460972794 0.540984556914} O11 51 0.0 1
1 {} {0.433447074279 0.174670792948 0.600842515177} H10 52 0.0 1
8 {} {0.584638886429 0.177812041434 0.215898165013} O12 53 0.0 1
1 {} {0.683600488487 0.174219714568 0.155748136533} H11 54 0.0 1
14 {} {0.348752668968 0.307710552131 0.564716294998} Si32 55 0.0 1
14 {} {0.350916293329 0.384536602595 0.939459271381} Si33 56 0.0 1
14 {} {0.599110852967 0.30849363204 0.693449344432} Si34 57 0.0 1
14 {} {0.600076751074 0.386560217483 0.81202219818} Si35 58 0.0 1
14 {} {0.352861381607 0.537050589475 0.952796642258} Si36 59 0.0 1
14 {} {0.600066210319 0.541024172492 0.819871999495} Si37 60 0.0 1
14 {} {0.350909454232 0.463110746894 0.561196062929} Si38 61 0.0 1
14 {} {0.345627201961 0.229107305586 0.942714730702} Si39 62 0.0 1
14 {} {0.601093475306 0.464748393611 0.690835043356} Si40 63 0.0 1
14 {} {0.595506954923 0.229837351366 0.814754390045} Si41 64 0.0 1
8 {} {0.862007647617 0.59004894766 0.0438048667133} O13 65 0.0 1
1 {} {0.762993081809 0.594036214878 0.105514475286} H12 66 0.0 1
8 {} {0.594542965406 0.596565001464 0.742701099934} O14 67 0.0 1
14 {} {0.595696428472 0.661597129109 0.741318575204} Si42 68 0.0 1
8 {} {0.834527976776 0.177562015293 0.0409187239556} O15 69 0.0 1
1 {} {0.433497063715 0.174074717232 0.101192361694} H13 70 0.0 1
8 {} {0.584404099765 0.179014264632 0.714458340739} O16 71 0.0 1
1 {} {0.683707205897 0.175538640699 0.65438611707} H14 72 0.0 1
7 {} {0.458720807576 0.68687163028 0.634719160776} N 73 0.0 1
1 {} {0.445476618036 0.746000012716 0.645135060831} H16 74 0.0 1
9 {} {0.793896372097 0.678761662043 0.721764076898} F4 75 0.0 1
9 {} {0.303536104327 0.681930459643 0.39370473857} F5 76 0.0 1
9 {} {0.545162492227 0.68039149147 0.876974493808} F3 77 0.0 1
9 {} {0.142571703523 0.664689081385 0.574988720546} F1 78 0.0 1
9 {} {0.433632733635 0.791501734595 0.663490307815} F2 79 0.0 1
9 {} {0.55144813446 0.693033877687 0.481913654192} 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
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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