iterations/neb0_image06_iter28.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.848949934614 0.30755497571 0.0629159250273} Si1 1 0.0 1
14 {} {0.849448702785 0.385214870291 0.44436903575} Si2 2 0.0 1
14 {} {0.098866893977 0.307298368984 0.192519216875} Si3 3 0.0 1
14 {} {0.0988499017531 0.383428856741 0.317683619908} Si4 4 0.0 1
14 {} {0.857277933303 0.541481583846 0.436869125937} Si5 5 0.0 1
14 {} {0.103003863153 0.53749858638 0.306836210314} Si6 6 0.0 1
14 {} {0.84774176979 0.458854420593 0.0662912750622} Si7 7 0.0 1
14 {} {0.845314139687 0.22966059613 0.442056677186} Si8 8 0.0 1
14 {} {0.0993657183254 0.458524581338 0.191775227068} Si9 9 0.0 1
14 {} {0.0951314357851 0.228906983019 0.313949056687} Si10 10 0.0 1
8 {} {0.35483610964 0.594903085536 0.517902212387} O1 11 0.0 1
14 {} {0.322751289386 0.656744363797 0.522584275888} Si11 12 0.0 1
8 {} {0.11196355432 0.589870404671 0.210780922027} O2 13 0.0 1
1 {} {0.0125818126358 0.593588150843 0.150093584715} H1 14 0.0 1
8 {} {0.334350435509 0.177964075853 0.540712917617} O3 15 0.0 1
1 {} {0.933324416509 0.175121450812 0.601314242345} H2 16 0.0 1
8 {} {0.0840329091539 0.177153839167 0.216002397872} O4 17 0.0 1
1 {} {0.183036385461 0.173718427705 0.155843943856} H3 18 0.0 1
14 {} {0.84936907216 0.307929597318 0.564944010114} Si12 19 0.0 1
14 {} {0.849323375118 0.384252659699 0.939118404894} Si13 20 0.0 1
14 {} {0.0990973491693 0.308768208163 0.69404598452} Si14 21 0.0 1
14 {} {0.0999415665917 0.387053532586 0.81300133832} Si15 22 0.0 1
14 {} {0.849959108451 0.537221532165 0.948856641477} Si16 23 0.0 1
14 {} {0.100228976115 0.542361723856 0.824197640506} Si17 24 0.0 1
14 {} {0.850819466265 0.46408829944 0.561599346456} Si18 25 0.0 1
14 {} {0.845362229184 0.228896207255 0.94252167349} Si19 26 0.0 1
14 {} {0.0998021472507 0.465555313163 0.691324223265} Si20 27 0.0 1
14 {} {0.0954647938867 0.229941513002 0.814978439761} Si21 28 0.0 1
8 {} {0.363823297786 0.58913740068 0.0464150589453} O5 29 0.0 1
1 {} {0.263147922374 0.593598014554 0.105628004915} H4 30 0.0 1
8 {} {0.130915057365 0.601843008444 0.771664020749} O6 31 0.0 1
1 {} {0.0609819960635 0.623987688894 0.715522601913} H5 32 0.0 1
8 {} {0.334188486798 0.177287575782 0.0410351997988} O7 33 0.0 1
1 {} {0.933258356704 0.173856083741 0.101127888625} H6 34 0.0 1
8 {} {0.0843896305661 0.17919663994 0.714249427024} O8 35 0.0 1
1 {} {0.183858190008 0.175618654119 0.654376473915} H7 36 0.0 1
14 {} {0.349014139928 0.307539604229 0.0630318530352} Si22 37 0.0 1
14 {} {0.349552094526 0.384918364638 0.443582170522} Si23 38 0.0 1
14 {} {0.599039862497 0.307701093531 0.192541022266} Si24 39 0.0 1
14 {} {0.600043194668 0.383663638994 0.318194031204} Si25 40 0.0 1
14 {} {0.35364639542 0.539895972202 0.43273347265} Si26 41 0.0 1
14 {} {0.606805470082 0.539637300022 0.310418802725} Si27 42 0.0 1
14 {} {0.352319937712 0.458844366897 0.0678677283183} Si28 43 0.0 1
14 {} {0.345150672778 0.229400687938 0.441894816753} Si29 44 0.0 1
14 {} {0.601283280947 0.459822845771 0.196219840113} Si30 45 0.0 1
14 {} {0.595284617309 0.229244998893 0.314001927615} Si31 46 0.0 1
8 {} {0.858636964562 0.593063679303 0.532440996644} O9 47 0.0 1
1 {} {0.946323040632 0.621067593367 0.525139978831} H8 48 0.0 1
8 {} {0.613968016926 0.591013802999 0.211923384061} O10 49 0.0 1
1 {} {0.514116372762 0.594152139245 0.151158289997} H9 50 0.0 1
8 {} {0.834138944141 0.178303589736 0.541086931693} O11 51 0.0 1
1 {} {0.433401839942 0.174678387022 0.600984897744} H10 52 0.0 1
8 {} {0.584423656818 0.177531618018 0.215932502569} O12 53 0.0 1
1 {} {0.683364935741 0.174036792618 0.155733183591} H11 54 0.0 1
14 {} {0.348693675229 0.307682343252 0.564797875756} Si32 55 0.0 1
14 {} {0.350284203894 0.384356084618 0.939725867725} Si33 56 0.0 1
14 {} {0.598965265761 0.308274895653 0.693338232343} Si34 57 0.0 1
14 {} {0.599704655665 0.386354202275 0.812235155173} Si35 58 0.0 1
14 {} {0.349573928367 0.536799518186 0.950850923774} Si36 59 0.0 1
14 {} {0.598258323694 0.539496889996 0.824670458426} Si37 60 0.0 1
14 {} {0.35050453087 0.463608740843 0.562797103653} Si38 61 0.0 1
14 {} {0.345388054649 0.228891755619 0.942691173684} Si39 62 0.0 1
14 {} {0.601079261281 0.464686881445 0.691494240263} Si40 63 0.0 1
14 {} {0.595306297692 0.229613093392 0.814864529647} Si41 64 0.0 1
8 {} {0.862059203667 0.589801053486 0.0438985758712} O13 65 0.0 1
1 {} {0.763276982021 0.593837447687 0.104435145308} H12 66 0.0 1
8 {} {0.593600873939 0.596033060669 0.743353031417} O14 67 0.0 1
14 {} {0.604431462938 0.659443761877 0.742213875018} Si42 68 0.0 1
8 {} {0.834304563535 0.177311641567 0.0409120988845} O15 69 0.0 1
1 {} {0.433212972725 0.17391616948 0.101203017077} H13 70 0.0 1
8 {} {0.584224848592 0.178716269386 0.714564266241} O16 71 0.0 1
1 {} {0.683560928004 0.175373292264 0.654483125195} H14 72 0.0 1
7 {} {0.466330614097 0.685732519993 0.626764714734} N 73 0.0 1
1 {} {0.436768251963 0.750597973366 0.652263924726} H16 74 0.0 1
9 {} {0.798010957801 0.678793763962 0.719843605535} F4 75 0.0 1
9 {} {0.314397265661 0.67706595547 0.383632543597} F5 76 0.0 1
9 {} {0.546446304367 0.680966210206 0.87316358161} F3 77 0.0 1
9 {} {0.12758374058 0.668206777093 0.571988952371} F1 78 0.0 1
9 {} {0.432720061989 0.788650923722 0.664286891869} F2 79 0.0 1
9 {} {0.582083785838 0.707625339914 0.509786353329} 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
@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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@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