iterations/neb0_image08_iter8.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image08
@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 {} {0.849366189878 0.307907668842 0.0624566636877} Si1 1 0.0 1
14 {} {0.850015878503 0.385349310634 0.444275502116} Si2 2 0.0 1
14 {} {0.0992855550999 0.307618597046 0.192390299586} Si3 3 0.0 1
14 {} {0.0995639083406 0.383573713332 0.317649802552} Si4 4 0.0 1
14 {} {0.859831186047 0.542685596228 0.438565125861} Si5 5 0.0 1
14 {} {0.102976468416 0.537616391019 0.305255449142} Si6 6 0.0 1
14 {} {0.847062578261 0.45912355212 0.0665887655214} Si7 7 0.0 1
14 {} {0.845746155616 0.229988980668 0.442197148528} Si8 8 0.0 1
14 {} {0.0992598718205 0.458625896782 0.191980648497} Si9 9 0.0 1
14 {} {0.0954959055128 0.229208366829 0.313713438168} Si10 10 0.0 1
8 {} {0.326668911395 0.590482249042 0.529034319805} O1 11 0.0 1
14 {} {0.34361631673 0.656319246933 0.521209630481} Si11 12 0.0 1
8 {} {0.113063478334 0.589680749105 0.208807705223} O2 13 0.0 1
1 {} {0.012983286144 0.594278782011 0.149069922544} H1 14 0.0 1
8 {} {0.334650424239 0.178049938615 0.540384074156} O3 15 0.0 1
1 {} {0.933575276189 0.175286290414 0.601051565621} H2 16 0.0 1
8 {} {0.0843930419421 0.177458148932 0.215956820988} O4 17 0.0 1
1 {} {0.183366237769 0.173919037364 0.155819689281} H3 18 0.0 1
14 {} {0.850001659985 0.30825029694 0.565055497278} Si12 19 0.0 1
14 {} {0.849375871148 0.384637204732 0.938926074886} Si13 20 0.0 1
14 {} {0.099617192807 0.309493044203 0.694655544781} Si14 21 0.0 1
14 {} {0.100596236291 0.388109578655 0.813085360347} Si15 22 0.0 1
14 {} {0.852495565069 0.537548879957 0.950377072968} Si16 23 0.0 1
14 {} {0.103486811421 0.541849287574 0.821605603315} Si17 24 0.0 1
14 {} {0.851355546107 0.464422702354 0.560376739925} Si18 25 0.0 1
14 {} {0.845728139683 0.229225624037 0.942496252201} Si19 26 0.0 1
14 {} {0.1010832344 0.466357998952 0.690568175876} Si20 27 0.0 1
14 {} {0.0959029158337 0.230408812457 0.814972685425} Si21 28 0.0 1
8 {} {0.363365011199 0.589591679422 0.0467075666513} O5 29 0.0 1
1 {} {0.263104058503 0.594089971409 0.107012732764} H4 30 0.0 1
8 {} {0.110473623905 0.602111522369 0.779126410408} O6 31 0.0 1
1 {} {0.0960578022738 0.627890989696 0.706822073779} H5 32 0.0 1
8 {} {0.334685745623 0.177746870864 0.0410532350878} O7 33 0.0 1
1 {} {0.93365601692 0.174114678628 0.101056013073} H6 34 0.0 1
8 {} {0.0848777791858 0.179845354504 0.713961380043} O8 35 0.0 1
1 {} {0.184346924002 0.176031781729 0.654148150548} H7 36 0.0 1
14 {} {0.349435088323 0.307941036408 0.0626101015388} Si22 37 0.0 1
14 {} {0.350160071411 0.384665897374 0.443456993508} Si23 38 0.0 1
14 {} {0.599482461649 0.308144426455 0.192392315036} Si24 39 0.0 1
14 {} {0.600510319884 0.384198997158 0.317820016741} Si25 40 0.0 1
14 {} {0.34982153409 0.539389144228 0.434536915619} Si26 41 0.0 1
14 {} {0.606369302876 0.542392810874 0.313566965455} Si27 42 0.0 1
14 {} {0.353900351763 0.458873992141 0.0687898890199} Si28 43 0.0 1
14 {} {0.345344776498 0.229615343916 0.442073375306} Si29 44 0.0 1
14 {} {0.601901696981 0.461538815941 0.199907355702} Si30 45 0.0 1
14 {} {0.595605594874 0.229687531224 0.313941638413} Si31 46 0.0 1
8 {} {0.870208979693 0.59177971427 0.538223688888} O9 47 0.0 1
1 {} {0.952658031573 0.621546704574 0.534464099763} H8 48 0.0 1
8 {} {0.61753119282 0.591096001046 0.208269752626} O10 49 0.0 1
1 {} {0.515011642544 0.595467061661 0.150325352319} H9 50 0.0 1
8 {} {0.834409403472 0.178558404521 0.540853586677} O11 51 0.0 1
1 {} {0.433621121325 0.174718581618 0.600686858432} H10 52 0.0 1
8 {} {0.584833542799 0.178026858621 0.215901156123} O12 53 0.0 1
1 {} {0.683813597063 0.174407003711 0.155777522332} H11 54 0.0 1
14 {} {0.348900954026 0.307798671924 0.564839019975} Si32 55 0.0 1
14 {} {0.351319617734 0.384773674934 0.939530439772} Si33 56 0.0 1
14 {} {0.599335887449 0.308659104595 0.693432967293} Si34 57 0.0 1
14 {} {0.600245200957 0.386776982694 0.811985179688} Si35 58 0.0 1
14 {} {0.3535295984 0.537096874073 0.952995457609} Si36 59 0.0 1
14 {} {0.60064768747 0.541248799726 0.819532414409} Si37 60 0.0 1
14 {} {0.351291957954 0.463093685363 0.560871957304} Si38 61 0.0 1
14 {} {0.345895362338 0.229259525742 0.942664066808} Si39 62 0.0 1
14 {} {0.601326557538 0.464929363204 0.690621279877} Si40 63 0.0 1
14 {} {0.595719579672 0.229980975754 0.814708206337} Si41 64 0.0 1
8 {} {0.861992122611 0.590205940425 0.0437383207715} O13 65 0.0 1
1 {} {0.763222719836 0.594187641369 0.105549834354} H12 66 0.0 1
8 {} {0.594798695858 0.596993138117 0.742487964879} O14 67 0.0 1
14 {} {0.596342823777 0.661746073317 0.742651265317} Si42 68 0.0 1
8 {} {0.83470023819 0.17772353321 0.0408976221886} O15 69 0.0 1
1 {} {0.433701029677 0.174237295171 0.101179321963} H13 70 0.0 1
8 {} {0.584574689524 0.179175492517 0.714360167688} O16 71 0.0 1
1 {} {0.683889855543 0.175671024775 0.654312214149} H14 72 0.0 1
7 {} {0.454382787229 0.687887375167 0.639491337266} N 73 0.0 1
1 {} {0.443005330574 0.751195442625 0.646762336338} H16 74 0.0 1
9 {} {0.791947673508 0.679820661995 0.721600751619} F4 75 0.0 1
9 {} {0.283964988503 0.682223677361 0.390708751458} F5 76 0.0 1
9 {} {0.54226130076 0.680375138958 0.877437188333} F3 77 0.0 1
9 {} {0.14140624088 0.663793099145 0.58110679191} F1 78 0.0 1
9 {} {0.435678865313 0.788494279502 0.66188740131} F2 79 0.0 1
9 {} {0.556211401192 0.676139716705 0.466888354911} F6 80 0.0 1
@end
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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}}}
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@data
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@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
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@data
@end