iterations/neb0_image02_iter8.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 {} {0.848028989006 0.306842124181 0.0632553768731} Si1 1 0.0 1
14 {} {0.848371345393 0.385076600112 0.444639346977} Si2 2 0.0 1
14 {} {0.0978577096286 0.306824910783 0.193130806222} Si3 3 0.0 1
14 {} {0.0982626199524 0.383005506618 0.318004490747} Si4 4 0.0 1
14 {} {0.854670802113 0.540862852444 0.435185020039} Si5 5 0.0 1
14 {} {0.103293436434 0.537156434713 0.307997228909} Si6 6 0.0 1
14 {} {0.848849026896 0.458072958942 0.0653418126649} Si7 7 0.0 1
14 {} {0.844357794622 0.229003356631 0.442041388256} Si8 8 0.0 1
14 {} {0.0990464066441 0.458184738388 0.192972565417} Si9 9 0.0 1
14 {} {0.0943763104932 0.228353088943 0.314170452055} Si10 10 0.0 1
8 {} {0.35637477456 0.592587281626 0.520264653292} O1 11 0.0 1
14 {} {0.34765646852 0.657159602054 0.523604009586} Si11 12 0.0 1
8 {} {0.111841937903 0.589524308714 0.212245039491} O2 13 0.0 1
1 {} {0.0119343329128 0.593278062358 0.152045095726} H1 14 0.0 1
8 {} {0.333465956746 0.177680818767 0.541433955497} O3 15 0.0 1
1 {} {0.932713615815 0.174633574297 0.601902147692} H2 16 0.0 1
8 {} {0.083327878608 0.176698187044 0.216048206461} O4 17 0.0 1
1 {} {0.182313795295 0.173194558436 0.155874143624} H3 18 0.0 1
14 {} {0.847984511064 0.307453981744 0.564290064382} Si12 19 0.0 1
14 {} {0.849139071449 0.383263393951 0.938972080291} Si13 20 0.0 1
14 {} {0.0979882230371 0.307695042377 0.693392482323} Si14 21 0.0 1
14 {} {0.099148542266 0.385722777988 0.812150382529} Si15 22 0.0 1
14 {} {0.850179552871 0.536686534618 0.949390665778} Si16 23 0.0 1
14 {} {0.0983848477795 0.54008416314 0.82328900282} Si17 24 0.0 1
14 {} {0.849953114288 0.463949257833 0.562466710206} Si18 25 0.0 1
14 {} {0.844366411741 0.228261480812 0.942785169005} Si19 26 0.0 1
14 {} {0.0990940912401 0.464323884462 0.692637423531} Si20 27 0.0 1
14 {} {0.0943742233934 0.229088379461 0.815010156045} Si21 28 0.0 1
8 {} {0.360951165317 0.588738096447 0.0461257226989} O5 29 0.0 1
1 {} {0.26142436223 0.593297859177 0.106305045974} H4 30 0.0 1
8 {} {0.116069128788 0.595588618726 0.748399289018} O6 31 0.0 1
1 {} {0.0242371987719 0.624687595579 0.733115377849} H5 32 0.0 1
8 {} {0.333335546668 0.176632389594 0.041102759155} O7 33 0.0 1
1 {} {0.93242324117 0.173283516375 0.101422932306} H6 34 0.0 1
8 {} {0.0835500407631 0.178163259719 0.714841957793} O8 35 0.0 1
1 {} {0.182896645202 0.174748297822 0.654779639617} H7 36 0.0 1
14 {} {0.347821803868 0.306808594763 0.0632992096495} Si22 37 0.0 1
14 {} {0.348700613223 0.384746234189 0.44424034762} Si23 38 0.0 1
14 {} {0.597953691799 0.306779013855 0.192918703429} Si24 39 0.0 1
14 {} {0.598769160337 0.382974095247 0.317703770226} Si25 40 0.0 1
14 {} {0.354485928597 0.538833011273 0.433244528795} Si26 41 0.0 1
14 {} {0.605470138458 0.537702787768 0.308167998422} Si27 42 0.0 1
14 {} {0.349409988688 0.457960220734 0.0660085107192} Si28 43 0.0 1
14 {} {0.344478722156 0.228864019964 0.441991099508} Si29 44 0.0 1
14 {} {0.599850475267 0.458457123633 0.193664312325} Si30 45 0.0 1
14 {} {0.594441792321 0.228290671981 0.313949780365} Si31 46 0.0 1
8 {} {0.846493302488 0.59519288683 0.520197852488} O9 47 0.0 1
1 {} {0.941798224164 0.621042545231 0.521374932329} H8 48 0.0 1
8 {} {0.614489633307 0.589021479323 0.209690439048} O10 49 0.0 1
1 {} {0.512816215156 0.593214887893 0.150985889507} H9 50 0.0 1
8 {} {0.83344990699 0.177902924997 0.541702255497} O11 51 0.0 1
1 {} {0.43260372633 0.174400660402 0.601699297373} H10 52 0.0 1
8 {} {0.583565203042 0.176613329107 0.21587378093} O12 53 0.0 1
1 {} {0.682456558714 0.173169021807 0.155577984468} H11 54 0.0 1
14 {} {0.347955347739 0.307266258537 0.564313662563} Si32 55 0.0 1
14 {} {0.348851259357 0.383252298222 0.939190549543} Si33 56 0.0 1
14 {} {0.597985265706 0.307571499576 0.693330983223} Si34 57 0.0 1
14 {} {0.59901774483 0.385411629109 0.812472101867} Si35 58 0.0 1
14 {} {0.348371317047 0.536558487872 0.95048207562} Si36 59 0.0 1
14 {} {0.597629328493 0.539322115209 0.823571070543} Si37 60 0.0 1
14 {} {0.349498847329 0.463182963684 0.563164862062} Si38 61 0.0 1
14 {} {0.344260351234 0.228239649154 0.942855657008} Si39 62 0.0 1
14 {} {0.599854217494 0.463755787438 0.692363045399} Si40 63 0.0 1
14 {} {0.594302186336 0.229026517025 0.815065911051} Si41 64 0.0 1
8 {} {0.862026778322 0.58924375735 0.0442769860087} O13 65 0.0 1
1 {} {0.762261304557 0.593228141087 0.104827765348} H12 66 0.0 1
8 {} {0.592066040721 0.594447024128 0.742759383434} O14 67 0.0 1
14 {} {0.601600559561 0.659087742699 0.740187955078} Si42 68 0.0 1
8 {} {0.833566773845 0.176666628952 0.0410741199382} O15 69 0.0 1
1 {} {0.432366710757 0.173170604249 0.101262624354} H13 70 0.0 1
8 {} {0.583433072793 0.178092784053 0.714941034508} O16 71 0.0 1
1 {} {0.682753506514 0.17477109869 0.654809869792} H14 72 0.0 1
7 {} {0.468284983024 0.686604039301 0.633996660564} N 73 0.0 1
1 {} {0.456650100425 0.728028082429 0.640823025087} H16 74 0.0 1
9 {} {0.805677415777 0.673220114799 0.721308247328} F4 75 0.0 1
9 {} {0.376383909542 0.680785782757 0.385802698452} F5 76 0.0 1
9 {} {0.559056510356 0.680882840984 0.875415405875} F3 77 0.0 1
9 {} {0.143786925786 0.669344074033 0.54413645357} F1 78 0.0 1
9 {} {0.425109660143 0.792872686662 0.666194433797} F2 79 0.0 1
9 {} {0.57199435019 0.778620697019 0.552701455946} 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
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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