iterations/neb0_image01_iter24.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.847827074566 0.306660373056 0.0633865732464} Si1 1 0.0 1
14 {} {0.848055923228 0.385016649761 0.444787068114} Si2 2 0.0 1
14 {} {0.0976920172747 0.306689627669 0.19323414914} Si3 3 0.0 1
14 {} {0.097967385923 0.382916063083 0.318055687114} Si4 4 0.0 1
14 {} {0.853585717562 0.540745429284 0.434917143544} Si5 5 0.0 1
14 {} {0.103323765061 0.537118359874 0.308671130264} Si6 6 0.0 1
14 {} {0.849161853124 0.45793691088 0.0650294645597} Si7 7 0.0 1
14 {} {0.844229880986 0.228849491594 0.441989461478} Si8 8 0.0 1
14 {} {0.0991126428496 0.458128907338 0.193095725333} Si9 9 0.0 1
14 {} {0.0942689790957 0.228199149289 0.314222330483} Si10 10 0.0 1
8 {} {0.365064008133 0.593668275292 0.51780716689} O1 11 0.0 1
14 {} {0.34511565373 0.657554435369 0.520916598567} Si11 12 0.0 1
8 {} {0.111416126579 0.589511058192 0.212933921349} O2 13 0.0 1
1 {} {0.0117652110343 0.59307676639 0.152582989484} H1 14 0.0 1
8 {} {0.333379194209 0.177635593606 0.541576375822} O3 15 0.0 1
1 {} {0.932605885517 0.174525259131 0.601985011099} H2 16 0.0 1
8 {} {0.0831819159071 0.17655653108 0.216036727924} O4 17 0.0 1
1 {} {0.182198111847 0.173095883109 0.155872706568} H3 18 0.0 1
14 {} {0.847715565371 0.307314157863 0.564213783314} Si12 19 0.0 1
14 {} {0.849051511797 0.383034417902 0.93901490729} Si13 20 0.0 1
14 {} {0.0977977639989 0.307382778104 0.693165408341} Si14 21 0.0 1
14 {} {0.0989207936127 0.38526151575 0.811943170664} Si15 22 0.0 1
14 {} {0.84890169996 0.536717556388 0.949040338872} Si16 23 0.0 1
14 {} {0.0979757019276 0.540804598977 0.822583192052} Si17 24 0.0 1
14 {} {0.84971722146 0.463854102103 0.562860332645} Si18 25 0.0 1
14 {} {0.844167730323 0.228096086361 0.942753405306} Si19 26 0.0 1
14 {} {0.0986055038036 0.463941576579 0.693250937295} Si20 27 0.0 1
14 {} {0.0941772290702 0.228874843438 0.814964824284} Si21 28 0.0 1
8 {} {0.360836440228 0.588551074627 0.0460295992048} O5 29 0.0 1
1 {} {0.261269843013 0.59312529398 0.106005618634} H4 30 0.0 1
8 {} {0.111828949968 0.596591737922 0.742087635078} O6 31 0.0 1
1 {} {0.0173787149362 0.621298521718 0.739820982359} H5 32 0.0 1
8 {} {0.33314881603 0.176435592937 0.0410959599362} O7 33 0.0 1
1 {} {0.932289150653 0.173155874187 0.101411300146} H6 34 0.0 1
8 {} {0.0833914529707 0.177869454093 0.715000286901} O8 35 0.0 1
1 {} {0.182696720643 0.174538608562 0.654890618662} H7 36 0.0 1
14 {} {0.347618226269 0.30661555379 0.0634050825126} Si22 37 0.0 1
14 {} {0.348381828816 0.384799768686 0.444432757184} Si23 38 0.0 1
14 {} {0.597698540017 0.306556632488 0.193024921965} Si24 39 0.0 1
14 {} {0.598480281625 0.382763195046 0.317717161932} Si25 40 0.0 1
14 {} {0.355548358911 0.539439127649 0.433675491821} Si26 41 0.0 1
14 {} {0.605278972316 0.5368730917 0.307178152277} Si27 42 0.0 1
14 {} {0.348785589024 0.457859602591 0.0655307175888} Si28 43 0.0 1
14 {} {0.344384107777 0.228752573692 0.441943003454} Si29 44 0.0 1
14 {} {0.599527783883 0.457901003174 0.192556766641} Si30 45 0.0 1
14 {} {0.594322112407 0.228076725635 0.3140002424} Si31 46 0.0 1
8 {} {0.842627104728 0.595788466362 0.517236661721} O9 47 0.0 1
1 {} {0.939920066066 0.620796868625 0.51853057495} H8 48 0.0 1
8 {} {0.613509545245 0.588775908146 0.210461589106} O10 49 0.0 1
1 {} {0.512499193192 0.592820180217 0.151256039596} H9 50 0.0 1
8 {} {0.833345704622 0.177789342017 0.541785542862} O11 51 0.0 1
1 {} {0.432550318124 0.174361860544 0.601821805182} H10 52 0.0 1
8 {} {0.583374360187 0.176400847713 0.215902608359} O12 53 0.0 1
1 {} {0.682287536368 0.172991185084 0.155623852442} H11 54 0.0 1
14 {} {0.347827181898 0.307190176107 0.564231812224} Si32 55 0.0 1
14 {} {0.348452730692 0.383024909204 0.939276843116} Si33 56 0.0 1
14 {} {0.597819593452 0.307388591817 0.693298066922} Si34 57 0.0 1
14 {} {0.598741464476 0.38519869377 0.812542549696} Si35 58 0.0 1
14 {} {0.347427144608 0.536517706135 0.949979566462} Si36 59 0.0 1
14 {} {0.596657388756 0.539252575867 0.824203153305} Si37 60 0.0 1
14 {} {0.349174691075 0.463306275631 0.563764769242} Si38 61 0.0 1
14 {} {0.344009346255 0.228050417657 0.94283634874} Si39 62 0.0 1
14 {} {0.599641032639 0.463646013514 0.692779497704} Si40 63 0.0 1
14 {} {0.594096454563 0.228858542048 0.815108847404} Si41 64 0.0 1
8 {} {0.862098667606 0.589094387272 0.0443849061799} O13 65 0.0 1
1 {} {0.762106617279 0.593119637895 0.104584845151} H12 66 0.0 1
8 {} {0.591048459484 0.594193711052 0.742620942035} O14 67 0.0 1
14 {} {0.604511569146 0.658203616676 0.741089259921} Si42 68 0.0 1
8 {} {0.833396590371 0.176505339008 0.0410816922598} O15 69 0.0 1
1 {} {0.432179504098 0.173007721614 0.101272579091} H13 70 0.0 1
8 {} {0.58331158544 0.177891265207 0.715046885663} O16 71 0.0 1
1 {} {0.682642339195 0.174616936151 0.654919016562} H14 72 0.0 1
7 {} {0.470822742359 0.683740125073 0.632986808447} N 73 0.0 1
1 {} {0.458073692093 0.724859260873 0.640053924878} H16 74 0.0 1
9 {} {0.808325290899 0.67223189687 0.721277644598} F4 75 0.0 1
9 {} {0.39214348799 0.679792361443 0.387665724931} F5 76 0.0 1
9 {} {0.561703491835 0.681111674992 0.875053071159} F3 77 0.0 1
9 {} {0.139518657682 0.670755211695 0.538054546999} F1 78 0.0 1
9 {} {0.421366746654 0.793414325858 0.667822527576} F2 79 0.0 1
9 {} {0.578984406175 0.795368445257 0.564999983655} F6 80 0.0 1
@end
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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}}}
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@data
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@end
@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}}
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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