iterations/neb0_image06_iter58.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 {} {0.849269455481 0.307738591902 0.0632680160024} Si1 1 0.0 1
14 {} {0.849808086402 0.385195340297 0.444388522458} Si2 2 0.0 1
14 {} {0.0992903855916 0.307596596288 0.192589388509} Si3 3 0.0 1
14 {} {0.0993097762321 0.383644703292 0.318386774664} Si4 4 0.0 1
14 {} {0.856305326909 0.539968420934 0.437159606554} Si5 5 0.0 1
14 {} {0.101845243495 0.537273191099 0.307061076935} Si6 6 0.0 1
14 {} {0.850962207613 0.459087242078 0.0647019340975} Si7 7 0.0 1
14 {} {0.845384961967 0.229809611789 0.442089432245} Si8 8 0.0 1
14 {} {0.0994678833698 0.458598597564 0.192352956585} Si9 9 0.0 1
14 {} {0.0952669240099 0.229102596658 0.314076591528} Si10 10 0.0 1
8 {} {0.350457585058 0.593089642329 0.517357441875} O1 11 0.0 1
14 {} {0.319272194861 0.655333952252 0.521571858617} Si11 12 0.0 1
8 {} {0.110713511165 0.590213445694 0.212126476957} O2 13 0.0 1
1 {} {0.0118485486693 0.59313626666 0.150631034263} H1 14 0.0 1
8 {} {0.334742340471 0.178261738381 0.540587571174} O3 15 0.0 1
1 {} {0.933519922857 0.175294332272 0.60134422517} H2 16 0.0 1
8 {} {0.0843762477018 0.177225868812 0.216222747688} O4 17 0.0 1
1 {} {0.183187234623 0.173901533111 0.155790125687} H3 18 0.0 1
14 {} {0.849547374228 0.308042565375 0.565282153526} Si12 19 0.0 1
14 {} {0.850021270696 0.384235463091 0.938386310429} Si13 20 0.0 1
14 {} {0.099620684606 0.309215868344 0.693847098512} Si14 21 0.0 1
14 {} {0.10015198277 0.387649588529 0.812451277732} Si15 22 0.0 1
14 {} {0.851739939699 0.538224808089 0.94766012536} Si16 23 0.0 1
14 {} {0.106191734495 0.541903587616 0.827740631935} Si17 24 0.0 1
14 {} {0.851134638594 0.463496401697 0.563682650829} Si18 25 0.0 1
14 {} {0.845415599986 0.229063996953 0.942471135956} Si19 26 0.0 1
14 {} {0.0998619882776 0.466657428352 0.693015396276} Si20 27 0.0 1
14 {} {0.0956417007911 0.230185253537 0.81499100593} Si21 28 0.0 1
8 {} {0.365055686305 0.589176235508 0.0470380080137} O5 29 0.0 1
1 {} {0.263975265838 0.593840752028 0.105681550912} H4 30 0.0 1
8 {} {0.143413543761 0.601545699164 0.764451436222} O6 31 0.0 1
1 {} {0.0460567405215 0.618847303463 0.723800125374} H5 32 0.0 1
8 {} {0.33450342639 0.17732902131 0.0408818870728} O7 33 0.0 1
1 {} {0.933432855223 0.174014683151 0.1011140353} H6 34 0.0 1
8 {} {0.084731457576 0.179267638769 0.714475594411} O8 35 0.0 1
1 {} {0.184027493727 0.175822274215 0.654328159686} H7 36 0.0 1
14 {} {0.349158978245 0.307668067521 0.0632423325418} Si22 37 0.0 1
14 {} {0.34913038415 0.385736522039 0.444183526001} Si23 38 0.0 1
14 {} {0.599109975772 0.307901265352 0.192717211583} Si24 39 0.0 1
14 {} {0.599881802227 0.384048990413 0.318680361296} Si25 40 0.0 1
14 {} {0.35458483649 0.537793903824 0.429951471272} Si26 41 0.0 1
14 {} {0.609085682306 0.538336232885 0.308421337872} Si27 42 0.0 1
14 {} {0.351715891472 0.458046260819 0.0688677657234} Si28 43 0.0 1
14 {} {0.345265987335 0.229843167115 0.441930922683} Si29 44 0.0 1
14 {} {0.603187039516 0.459203708401 0.192965957576} Si30 45 0.0 1
14 {} {0.595345422989 0.229353090035 0.314182931409} Si31 46 0.0 1
8 {} {0.857719313634 0.591741191328 0.533517534665} O9 47 0.0 1
1 {} {0.935080781345 0.621626643778 0.516095807937} H8 48 0.0 1
8 {} {0.613563490841 0.59130519684 0.213789937482} O10 49 0.0 1
1 {} {0.513399253351 0.59371962167 0.152890777144} H9 50 0.0 1
8 {} {0.834490542311 0.178276299099 0.540866196945} O11 51 0.0 1
1 {} {0.433751782986 0.174979359391 0.600953646685} H10 52 0.0 1
8 {} {0.584705264396 0.177562829762 0.216086785004} O12 53 0.0 1
1 {} {0.683549024072 0.174252783087 0.155663480007} H11 54 0.0 1
14 {} {0.348930101481 0.308332926646 0.564546652533} Si32 55 0.0 1
14 {} {0.34962757479 0.384220765906 0.939266914387} Si33 56 0.0 1
14 {} {0.59891024399 0.308438328484 0.693117995053} Si34 57 0.0 1
14 {} {0.599323037617 0.386254192752 0.812884602983} Si35 58 0.0 1
14 {} {0.352340245568 0.536035091132 0.953300823251} Si36 59 0.0 1
14 {} {0.598448208058 0.539270587321 0.824145343022} Si37 60 0.0 1
14 {} {0.349047105818 0.463513099964 0.564314225082} Si38 61 0.0 1
14 {} {0.345546073118 0.229033097973 0.942625354866} Si39 62 0.0 1
14 {} {0.600087137699 0.464175805937 0.691095766324} Si40 63 0.0 1
14 {} {0.595348869694 0.229770316744 0.814806161876} Si41 64 0.0 1
8 {} {0.860137149784 0.590537294037 0.0442583348798} O13 65 0.0 1
1 {} {0.761219384711 0.594203094405 0.105370513275} H12 66 0.0 1
8 {} {0.592961661123 0.595421393815 0.742746098664} O14 67 0.0 1
14 {} {0.600357921813 0.658803614186 0.738092563234} Si42 68 0.0 1
8 {} {0.834580854841 0.177343650669 0.0407054609622} O15 69 0.0 1
1 {} {0.43334613344 0.174084885968 0.101317971815} H13 70 0.0 1
8 {} {0.584663932434 0.178693603094 0.714774155937} O16 71 0.0 1
1 {} {0.683827806649 0.175482001139 0.654424819716} H14 72 0.0 1
7 {} {0.476325399512 0.68654307821 0.614771132673} N 73 0.0 1
1 {} {0.429228557047 0.754921888129 0.657656941977} H16 74 0.0 1
9 {} {0.793366245598 0.67934928493 0.715913131321} F4 75 0.0 1
9 {} {0.316818250022 0.681831477018 0.389054468941} F5 76 0.0 1
9 {} {0.532115891328 0.683749669348 0.863084104296} F3 77 0.0 1
9 {} {0.127994331735 0.669184145021 0.573779573745} F1 78 0.0 1
9 {} {0.427477367014 0.793603962266 0.668097252644} F2 79 0.0 1
9 {} {0.611736558576 0.69725165047 0.522088580712} 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
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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