iterations/neb0_image02_iter22.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 {} {0.848076678793 0.306875603095 0.0631765581722} Si1 1 0.0 1
14 {} {0.848412316104 0.385073186478 0.444728887717} Si2 2 0.0 1
14 {} {0.0979538996643 0.306842564609 0.193102223832} Si3 3 0.0 1
14 {} {0.0982258698742 0.38303291268 0.31792385748} Si4 4 0.0 1
14 {} {0.854884429485 0.541132655753 0.435636661925} Si5 5 0.0 1
14 {} {0.103362725673 0.537211784691 0.307967328879} Si6 6 0.0 1
14 {} {0.848782251861 0.458139495193 0.0653146343253} Si7 7 0.0 1
14 {} {0.844502667128 0.229067241411 0.442055135169} Si8 8 0.0 1
14 {} {0.0991894178391 0.458213780666 0.192938548097} Si9 9 0.0 1
14 {} {0.0944802969344 0.228381604803 0.31414254097} Si10 10 0.0 1
8 {} {0.361791814217 0.593928042399 0.518931967769} O1 11 0.0 1
14 {} {0.33937661147 0.657627595077 0.523784497426} Si11 12 0.0 1
8 {} {0.111620055012 0.589534382333 0.212191558872} O2 13 0.0 1
1 {} {0.0119952983763 0.59329018091 0.151920793074} H1 14 0.0 1
8 {} {0.333609752614 0.177707936117 0.541392035953} O3 15 0.0 1
1 {} {0.932804202867 0.174650955732 0.601833510607} H2 16 0.0 1
8 {} {0.0833827420974 0.176717271828 0.215992920226} O4 17 0.0 1
1 {} {0.182423314526 0.173227217153 0.155868811928} H3 18 0.0 1
14 {} {0.848243631007 0.307493274363 0.564356500321} Si12 19 0.0 1
14 {} {0.849142431679 0.383343565857 0.939050601077} Si13 20 0.0 1
14 {} {0.0982160203859 0.307760670742 0.693546566904} Si14 21 0.0 1
14 {} {0.0992099146897 0.38574121457 0.81206205001} Si15 22 0.0 1
14 {} {0.848413774528 0.536833088954 0.949294000961} Si16 23 0.0 1
14 {} {0.098169929958 0.541464090736 0.822951603132} Si17 24 0.0 1
14 {} {0.849916917005 0.463933655766 0.562347960016} Si18 25 0.0 1
14 {} {0.844557935864 0.228307764683 0.942711094152} Si19 26 0.0 1
14 {} {0.0988971356463 0.464234826 0.692695079836} Si20 27 0.0 1
14 {} {0.0945663768207 0.229153921659 0.814945890513} Si21 28 0.0 1
8 {} {0.361346979948 0.588663016872 0.0462573558968} O5 29 0.0 1
1 {} {0.261685374675 0.593324466163 0.106087013712} H4 30 0.0 1
8 {} {0.119439617228 0.597084650475 0.74746470078} O6 31 0.0 1
1 {} {0.0253524856771 0.623041600556 0.735320679123} H5 32 0.0 1
8 {} {0.333438145623 0.176683040891 0.0411130930248} O7 33 0.0 1
1 {} {0.932554429491 0.173310733748 0.101361796363} H6 34 0.0 1
8 {} {0.0836391225425 0.178215059044 0.714780259461} O8 35 0.0 1
1 {} {0.183008618251 0.17479149376 0.654755773991} H7 36 0.0 1
14 {} {0.347944220845 0.306849454628 0.0632325187515} Si22 37 0.0 1
14 {} {0.348688149594 0.38476422613 0.444281900784} Si23 38 0.0 1
14 {} {0.598008340208 0.306838644144 0.19293443689} Si24 39 0.0 1
14 {} {0.598834726552 0.383013245537 0.317704282182} Si25 40 0.0 1
14 {} {0.35476434655 0.539930344076 0.434164564677} Si26 41 0.0 1
14 {} {0.605682873141 0.53761573289 0.30794599887} Si27 42 0.0 1
14 {} {0.349823961923 0.458073939094 0.0660975846735} Si28 43 0.0 1
14 {} {0.344576781357 0.228908593979 0.441967705355} Si29 44 0.0 1
14 {} {0.600001210954 0.45845170563 0.193763416002} Si30 45 0.0 1
14 {} {0.594541040812 0.228377608541 0.313986575766} Si31 46 0.0 1
8 {} {0.847385621238 0.595185489892 0.521156158433} O9 47 0.0 1
1 {} {0.942438868933 0.620988541287 0.520845858175} H8 48 0.0 1
8 {} {0.613863454971 0.58926523818 0.210506415512} O10 49 0.0 1
1 {} {0.513016590369 0.593309891478 0.151163600616} H9 50 0.0 1
8 {} {0.833529928159 0.17793560286 0.541663913791} O11 51 0.0 1
1 {} {0.432760701762 0.174407480939 0.601627251968} H10 52 0.0 1
8 {} {0.58362591487 0.176701545854 0.215879135276} O12 53 0.0 1
1 {} {0.682566128537 0.173233505216 0.155651624946} H11 54 0.0 1
14 {} {0.348064601844 0.307285861721 0.56435874277} Si32 55 0.0 1
14 {} {0.348976229142 0.38336087078 0.939377532511} Si33 56 0.0 1
14 {} {0.598175509167 0.307629007922 0.693373539204} Si34 57 0.0 1
14 {} {0.599052533608 0.385498359557 0.812347193925} Si35 58 0.0 1
14 {} {0.348626765483 0.536585968273 0.950325141283} Si36 59 0.0 1
14 {} {0.597148054324 0.540004418566 0.823320670876} Si37 60 0.0 1
14 {} {0.349560294536 0.463312597696 0.563236740943} Si38 61 0.0 1
14 {} {0.344428181073 0.228286264361 0.942801458626} Si39 62 0.0 1
14 {} {0.599926829243 0.463954493352 0.692521905555} Si40 63 0.0 1
14 {} {0.594490057957 0.229078159547 0.815009117367} Si41 64 0.0 1
8 {} {0.86220303301 0.589240949302 0.044411435764} O13 65 0.0 1
1 {} {0.762423779624 0.593368331939 0.104573511003} H12 66 0.0 1
8 {} {0.591767838638 0.594786624681 0.742375101252} O14 67 0.0 1
14 {} {0.603029373291 0.658791209643 0.742007124188} Si42 68 0.0 1
8 {} {0.833635687871 0.176730839983 0.0410858027284} O15 69 0.0 1
1 {} {0.432471117092 0.17321814219 0.101261218211} H13 70 0.0 1
8 {} {0.583521928596 0.178126121957 0.714891477213} O16 71 0.0 1
1 {} {0.68287611243 0.174789533488 0.654807863701} H14 72 0.0 1
7 {} {0.464981160331 0.683364687874 0.635446727502} N 73 0.0 1
1 {} {0.456412456224 0.724386792005 0.639639218677} H16 74 0.0 1
9 {} {0.805246781238 0.673461841867 0.721336929656} F4 75 0.0 1
9 {} {0.378234607692 0.679567359682 0.388839099469} F5 76 0.0 1
9 {} {0.558687544717 0.680956633467 0.876292078612} F3 77 0.0 1
9 {} {0.133504329724 0.669562535822 0.546055973715} F1 78 0.0 1
9 {} {0.430990207542 0.792588909119 0.661861239914} F2 79 0.0 1
9 {} {0.570881593196 0.778612454649 0.54811704772} 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
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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