./iterations/neb0_image02_iter41.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848244460065 0.30692210448 0.0631915618627} Si1 1 0.0 1
14 {} {0.848552588104 0.385138093769 0.444899201871} Si2 2 0.0 1
14 {} {0.0980915494041 0.306867184206 0.193030080858} Si3 3 0.0 1
14 {} {0.0983240734085 0.383151513161 0.317784566687} Si4 4 0.0 1
14 {} {0.854623174157 0.541083662063 0.435834505544} Si5 5 0.0 1
14 {} {0.103263832894 0.537432471095 0.308210445281} Si6 6 0.0 1
14 {} {0.850071378484 0.458611326889 0.06459619432} Si7 7 0.0 1
14 {} {0.844698285362 0.229118470749 0.442075800345} Si8 8 0.0 1
14 {} {0.0996017993371 0.458469348893 0.193175193899} Si9 9 0.0 1
14 {} {0.0946393909168 0.228395836503 0.314099990818} Si10 10 0.0 1
8 {} {0.358860744187 0.592436185221 0.519503833322} O1 11 0.0 1
14 {} {0.336198129636 0.656393895932 0.525869860747} Si11 12 0.0 1
8 {} {0.111434340821 0.589703835693 0.212426303588} O2 13 0.0 1
1 {} {0.0118655420464 0.593115939194 0.152006064324} H1 14 0.0 1
8 {} {0.333875458153 0.17774158448 0.541297899829} O3 15 0.0 1
1 {} {0.932985941234 0.174696058009 0.601738330593} H2 16 0.0 1
8 {} {0.0836127756733 0.176714833559 0.21600987134} O4 17 0.0 1
1 {} {0.182590682713 0.173289920561 0.155829116238} H3 18 0.0 1
14 {} {0.848517398538 0.307540854914 0.564447776819} Si12 19 0.0 1
14 {} {0.849106005922 0.383448810046 0.939135296283} Si13 20 0.0 1
14 {} {0.0985987303586 0.307879255047 0.693546254281} Si14 21 0.0 1
14 {} {0.0993599331807 0.386033013767 0.81213295925} Si15 22 0.0 1
14 {} {0.850170626494 0.537369898932 0.948560774805} Si16 23 0.0 1
14 {} {0.100354851756 0.54178740039 0.822509939991} Si17 24 0.0 1
14 {} {0.850096303276 0.464057317268 0.562951397051} Si18 25 0.0 1
14 {} {0.844768544067 0.228344500277 0.942664809817} Si19 26 0.0 1
14 {} {0.0988518077426 0.464949223369 0.69332724401} Si20 27 0.0 1
14 {} {0.0948397665553 0.229153308484 0.814964875092} Si21 28 0.0 1
8 {} {0.361958892377 0.588671569629 0.0463528919888} O5 29 0.0 1
1 {} {0.262219030339 0.593350639937 0.105919938456} H4 30 0.0 1
8 {} {0.124485443716 0.597115250343 0.748228001853} O6 31 0.0 1
1 {} {0.0208116000833 0.622237665114 0.738122378476} H5 32 0.0 1
8 {} {0.333712360184 0.176719782508 0.0410382652065} O7 33 0.0 1
1 {} {0.932754843812 0.173375477488 0.101266795149} H6 34 0.0 1
8 {} {0.0838878359041 0.178231183732 0.714748584938} O8 35 0.0 1
1 {} {0.183236847212 0.174841848964 0.654681278997} H7 36 0.0 1
14 {} {0.348078848201 0.306908433929 0.0632243216132} Si22 37 0.0 1
14 {} {0.348454431369 0.385214417988 0.44479416913} Si23 38 0.0 1
14 {} {0.598130769791 0.306844127836 0.192872681921} Si24 39 0.0 1
14 {} {0.598718101461 0.38306188952 0.317727832519} Si25 40 0.0 1
14 {} {0.355035584369 0.538662882034 0.432054353733} Si26 41 0.0 1
14 {} {0.606169127447 0.537655101631 0.307886547627} Si27 42 0.0 1
14 {} {0.349665665799 0.458240265216 0.0659709997161} Si28 43 0.0 1
14 {} {0.34474592332 0.228995726741 0.441990421826} Si29 44 0.0 1
14 {} {0.600565251273 0.45859836209 0.193281385054} Si30 45 0.0 1
14 {} {0.594732125512 0.228450234946 0.314045103352} Si31 46 0.0 1
8 {} {0.848312036005 0.594718824296 0.522188427837} O9 47 0.0 1
1 {} {0.941960835721 0.621175329001 0.51929514005} H8 48 0.0 1
8 {} {0.613694174707 0.589594293376 0.211405019605} O10 49 0.0 1
1 {} {0.51292476572 0.593308104837 0.152013048009} H9 50 0.0 1
8 {} {0.83372735533 0.177943384723 0.541560984603} O11 51 0.0 1
1 {} {0.433044980984 0.174466139007 0.601522249023} H10 52 0.0 1
8 {} {0.583812421365 0.176770614965 0.215978787353} O12 53 0.0 1
1 {} {0.682733949347 0.173358904864 0.155754254163} H11 54 0.0 1
14 {} {0.348428624984 0.307498139001 0.56424492727} Si32 55 0.0 1
14 {} {0.349078940628 0.383462662741 0.939515029865} Si33 56 0.0 1
14 {} {0.598427459816 0.307752641568 0.693460318504} Si34 57 0.0 1
14 {} {0.598953376496 0.385685045162 0.812178872053} Si35 58 0.0 1
14 {} {0.347655182451 0.536624430463 0.950914531395} Si36 59 0.0 1
14 {} {0.596737345064 0.538744225524 0.825173390999} Si37 60 0.0 1
14 {} {0.34894207518 0.463739431288 0.56361811518} Si38 61 0.0 1
14 {} {0.34476093523 0.228318746743 0.942757425331} Si39 62 0.0 1
14 {} {0.599595005288 0.463902527154 0.692090111283} Si40 63 0.0 1
14 {} {0.5947599783 0.229120144197 0.814917553304} Si41 64 0.0 1
8 {} {0.861474739489 0.589515945255 0.0444340763735} O13 65 0.0 1
1 {} {0.761991835166 0.59370556327 0.104879029742} H12 66 0.0 1
8 {} {0.594072337176 0.593537103088 0.743671895391} O14 67 0.0 1
14 {} {0.600930905596 0.657635425221 0.743070528851} Si42 68 0.0 1
8 {} {0.833843771018 0.1767686749 0.0409995998764} O15 69 0.0 1
1 {} {0.432654677583 0.173319769899 0.101261244899} H13 70 0.0 1
8 {} {0.583776210037 0.178140733687 0.714888659852} O16 71 0.0 1
1 {} {0.683097083937 0.174821778249 0.654781292502} H14 72 0.0 1
7 {} {0.459063412955 0.682303945914 0.639036305821} N 73 0.0 1
1 {} {0.454570947521 0.723335572133 0.640297382934} H16 74 0.0 1
9 {} {0.800714200004 0.673917782184 0.721559238383} F4 75 0.0 1
9 {} {0.375232872425 0.680311144053 0.392388078972} F5 76 0.0 1
9 {} {0.561075503025 0.680781556797 0.876981911487} F3 77 0.0 1
9 {} {0.130036084769 0.669215075901 0.543033350361} F1 78 0.0 1
9 {} {0.439702127675 0.792136508225 0.654939149898} F2 79 0.0 1
9 {} {0.57269568485 0.781783426638 0.5394153427} 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
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@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