./iterations/neb0_image06_iter64.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 {} {0.849297354997 0.307780425889 0.0632912820189} Si1 1 0.0 1
14 {} {0.849729862225 0.385170988795 0.444456130011} Si2 2 0.0 1
14 {} {0.0993250172131 0.307606674186 0.192678782832} Si3 3 0.0 1
14 {} {0.0992531924466 0.383635930164 0.318505715417} Si4 4 0.0 1
14 {} {0.856503517485 0.539865532305 0.437099863654} Si5 5 0.0 1
14 {} {0.101902511958 0.537162367649 0.307054995128} Si6 6 0.0 1
14 {} {0.851005566567 0.45918024069 0.0642579836109} Si7 7 0.0 1
14 {} {0.845415890609 0.229822155776 0.442077909545} Si8 8 0.0 1
14 {} {0.0992651827855 0.458525752077 0.19216170611} Si9 9 0.0 1
14 {} {0.0952969828695 0.229146090776 0.314116632747} Si10 10 0.0 1
8 {} {0.348696974137 0.593237030034 0.515909684586} O1 11 0.0 1
14 {} {0.319049585143 0.655912997119 0.521965053834} Si11 12 0.0 1
8 {} {0.110453027606 0.590122208636 0.21223803465} O2 13 0.0 1
1 {} {0.0117248485639 0.593233424425 0.150782949952} H1 14 0.0 1
8 {} {0.334759476286 0.178348223233 0.540651964093} O3 15 0.0 1
1 {} {0.933534881196 0.175293278811 0.601332709151} H2 16 0.0 1
8 {} {0.0844277699869 0.177289163024 0.216203340132} O4 17 0.0 1
1 {} {0.183196800566 0.173914992468 0.15582424171} H3 18 0.0 1
14 {} {0.849620992066 0.308029109622 0.565293326006} Si12 19 0.0 1
14 {} {0.850166615792 0.384249087574 0.938266712817} Si13 20 0.0 1
14 {} {0.0996869821454 0.309240445031 0.693842465696} Si14 21 0.0 1
14 {} {0.100103000083 0.387590685284 0.812298712284} Si15 22 0.0 1
14 {} {0.85192862352 0.538315279201 0.94766250848} Si16 23 0.0 1
14 {} {0.106830602514 0.541852776946 0.827980205197} Si17 24 0.0 1
14 {} {0.851083207551 0.463437256864 0.563743677941} Si18 25 0.0 1
14 {} {0.845473983532 0.229100842725 0.942461517119} Si19 26 0.0 1
14 {} {0.0997936434892 0.466420728869 0.693214408125} Si20 27 0.0 1
14 {} {0.0956919237225 0.230253320576 0.814961757034} Si21 28 0.0 1
8 {} {0.365256494109 0.589148336678 0.0474397117336} O5 29 0.0 1
1 {} {0.263926617684 0.593894571438 0.105781656734} H4 30 0.0 1
8 {} {0.141918691549 0.600640862967 0.763789233416} O6 31 0.0 1
1 {} {0.0446761009017 0.619043901051 0.724151521577} H5 32 0.0 1
8 {} {0.334547595898 0.177360119707 0.0409138801398} O7 33 0.0 1
1 {} {0.933432026831 0.174022316883 0.101087784151} H6 34 0.0 1
8 {} {0.0847752240453 0.179335380934 0.714463815927} O8 35 0.0 1
1 {} {0.184039020083 0.175845324067 0.654365144615} H7 36 0.0 1
14 {} {0.349183798076 0.307638800133 0.063273094406} Si22 37 0.0 1
14 {} {0.349295784989 0.385570681564 0.444054640599} Si23 38 0.0 1
14 {} {0.599125221927 0.307951904899 0.192833893851} Si24 39 0.0 1
14 {} {0.60000881789 0.384103807987 0.318709943524} Si25 40 0.0 1
14 {} {0.354159188134 0.538065015421 0.430377375534} Si26 41 0.0 1
14 {} {0.608876161264 0.538264807932 0.308674924272} Si27 42 0.0 1
14 {} {0.351986254187 0.457945356926 0.069038454881} Si28 43 0.0 1
14 {} {0.34525783299 0.229896098383 0.441920037708} Si29 44 0.0 1
14 {} {0.60363051473 0.459150265933 0.192851886874} Si30 45 0.0 1
14 {} {0.595347818975 0.229380447184 0.314201513412} Si31 46 0.0 1
8 {} {0.858330349802 0.591708016985 0.533465964892} O9 47 0.0 1
1 {} {0.933218842606 0.621698577071 0.515465732107} H8 48 0.0 1
8 {} {0.613597398876 0.591158098948 0.213859520454} O10 49 0.0 1
1 {} {0.513418295675 0.593790311236 0.15294704337} H9 50 0.0 1
8 {} {0.834543313177 0.178303450092 0.540897357926} O11 51 0.0 1
1 {} {0.433773296234 0.175013908664 0.600933564904} H10 52 0.0 1
8 {} {0.584748530794 0.177601226549 0.216064953369} O12 53 0.0 1
1 {} {0.683547064919 0.174257072876 0.155682210097} H11 54 0.0 1
14 {} {0.348907873565 0.308287596986 0.564548869125} Si32 55 0.0 1
14 {} {0.349518683397 0.384160985328 0.939146572876} Si33 56 0.0 1
14 {} {0.598884061345 0.308428232707 0.69306402071} Si34 57 0.0 1
14 {} {0.59940063949 0.386220574533 0.812913428049} Si35 58 0.0 1
14 {} {0.353681519624 0.536050742241 0.953505095095} Si36 59 0.0 1
14 {} {0.59931620284 0.539334846522 0.824141626635} Si37 60 0.0 1
14 {} {0.349024636859 0.463348500968 0.564415968138} Si38 61 0.0 1
14 {} {0.345546874736 0.229047036834 0.942613094279} Si39 62 0.0 1
14 {} {0.600098999332 0.46418749219 0.691381366687} Si40 63 0.0 1
14 {} {0.595363071435 0.229787304437 0.814831598709} Si41 64 0.0 1
8 {} {0.860094150422 0.590589589597 0.0442642461077} O13 65 0.0 1
1 {} {0.761070558402 0.594221669385 0.105396076265} H12 66 0.0 1
8 {} {0.592327409536 0.59561626029 0.742724227136} O14 67 0.0 1
14 {} {0.599830205347 0.658836952806 0.738332319144} Si42 68 0.0 1
8 {} {0.834628467095 0.177382666428 0.0407197256955} O15 69 0.0 1
1 {} {0.433358813606 0.174089899856 0.10130157537} H13 70 0.0 1
8 {} {0.584725150344 0.178726507502 0.714752711061} O16 71 0.0 1
1 {} {0.683850852077 0.175480402173 0.654454467423} H14 72 0.0 1
7 {} {0.478304741581 0.686086256304 0.615246569365} N 73 0.0 1
1 {} {0.429168133071 0.756040762583 0.657455381914} H16 74 0.0 1
9 {} {0.794012472759 0.679054290568 0.716632817826} F4 75 0.0 1
9 {} {0.319581219332 0.681932237925 0.389370095735} F5 76 0.0 1
9 {} {0.529744147359 0.683951766391 0.862774267635} F3 77 0.0 1
9 {} {0.12831152448 0.668889150104 0.574102922691} F1 78 0.0 1
9 {} {0.426823761696 0.792849662185 0.668286176687} F2 79 0.0 1
9 {} {0.612630272854 0.697307217213 0.520296934067} 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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end