iterations/neb0_image03_iter36.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@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 {} {0.848346652999 0.307128214001 0.0630091120066} Si1 1 0.0 1
14 {} {0.848740461359 0.385136776786 0.444597837841} Si2 2 0.0 1
14 {} {0.0983064348631 0.307013514541 0.192888345497} Si3 3 0.0 1
14 {} {0.0985097489689 0.383138842687 0.317886274089} Si4 4 0.0 1
14 {} {0.855710281831 0.541329174463 0.436513676284} Si5 5 0.0 1
14 {} {0.103983744067 0.537531864993 0.307788638179} Si6 6 0.0 1
14 {} {0.848960612749 0.458417461149 0.0653808607122} Si7 7 0.0 1
14 {} {0.844953783236 0.229321693075 0.442140742936} Si8 8 0.0 1
14 {} {0.0995836965305 0.458361068146 0.192923692371} Si9 9 0.0 1
14 {} {0.0948196064504 0.228576410688 0.313957376932} Si10 10 0.0 1
8 {} {0.35797782108 0.593732209974 0.520146261086} O1 11 0.0 1
14 {} {0.331971053975 0.657740538887 0.528973959766} Si11 12 0.0 1
8 {} {0.111734928248 0.589593522511 0.211482467611} O2 13 0.0 1
1 {} {0.0120018643068 0.593497450708 0.151135420297} H1 14 0.0 1
8 {} {0.33392668889 0.177826012262 0.541172924225} O3 15 0.0 1
1 {} {0.933086993213 0.174763846078 0.601588447523} H2 16 0.0 1
8 {} {0.0836515011649 0.176906946991 0.215927382319} O4 17 0.0 1
1 {} {0.182720319161 0.173351185503 0.155851787307} H3 18 0.0 1
14 {} {0.848779677874 0.307682800498 0.56458259131} Si12 19 0.0 1
14 {} {0.849079025002 0.383614134395 0.939007186075} Si13 20 0.0 1
14 {} {0.0986985578247 0.308114369326 0.693770075577} Si14 21 0.0 1
14 {} {0.0994705685398 0.386255893456 0.812577087894} Si15 22 0.0 1
14 {} {0.849015790292 0.537314006943 0.948838097561} Si16 23 0.0 1
14 {} {0.0995745779943 0.541463543197 0.82350314425} Si17 24 0.0 1
14 {} {0.850118048737 0.46404047348 0.561996103086} Si18 25 0.0 1
14 {} {0.844999510918 0.228522609849 0.942669273015} Si19 26 0.0 1
14 {} {0.0990858305834 0.465205602024 0.693119143679} Si20 27 0.0 1
14 {} {0.0950410744494 0.229392297598 0.814898769043} Si21 28 0.0 1
8 {} {0.362462126014 0.588723998749 0.0466201820494} O5 29 0.0 1
1 {} {0.262344043427 0.5935955036 0.106104845088} H4 30 0.0 1
8 {} {0.128221135546 0.599331571544 0.75332162797} O6 31 0.0 1
1 {} {0.0346763070215 0.623259769878 0.731668925361} H5 32 0.0 1
8 {} {0.333760004085 0.176951738615 0.0411213160722} O7 33 0.0 1
1 {} {0.932900432661 0.173456055133 0.101219270609} H6 34 0.0 1
8 {} {0.08395490937 0.178591471316 0.714471802194} O8 35 0.0 1
1 {} {0.183429244739 0.175030970879 0.654571793047} H7 36 0.0 1
14 {} {0.348378802696 0.307107250084 0.0630540990524} Si22 37 0.0 1
14 {} {0.349008719089 0.385031486516 0.444194778777} Si23 38 0.0 1
14 {} {0.598392764099 0.307128947355 0.192835129819} Si24 39 0.0 1
14 {} {0.59920190048 0.383166719934 0.317912432679} Si25 40 0.0 1
14 {} {0.354643076336 0.540328576514 0.43433575081} Si26 41 0.0 1
14 {} {0.605604974459 0.538568074547 0.309077872552} Si27 42 0.0 1
14 {} {0.350612180635 0.458328009795 0.0664898888126} Si28 43 0.0 1
14 {} {0.344940941491 0.229084012577 0.441983196346} Si29 44 0.0 1
14 {} {0.60054310607 0.458928194774 0.194735043546} Si30 45 0.0 1
14 {} {0.594982992089 0.228706110971 0.313944529843} Si31 46 0.0 1
8 {} {0.853146275729 0.594200235729 0.526050709824} O9 47 0.0 1
1 {} {0.943713109327 0.621550757607 0.521878093995} H8 48 0.0 1
8 {} {0.614283479493 0.58987770839 0.211073629319} O10 49 0.0 1
1 {} {0.51339963925 0.593884700352 0.151590219072} H9 50 0.0 1
8 {} {0.833791314366 0.178118708895 0.541469965086} O11 51 0.0 1
1 {} {0.433122141571 0.174438665627 0.60133562232} H10 52 0.0 1
8 {} {0.583953598243 0.177058139695 0.215864783302} O12 53 0.0 1
1 {} {0.682940049134 0.173497331785 0.15571819898} H11 54 0.0 1
14 {} {0.348463316346 0.30749626763 0.564447291222} Si32 55 0.0 1
14 {} {0.349557088965 0.383716369433 0.939504802804} Si33 56 0.0 1
14 {} {0.598573660924 0.307896602354 0.693444588364} Si34 57 0.0 1
14 {} {0.599222995731 0.385891550266 0.812252964343} Si35 58 0.0 1
14 {} {0.348379378941 0.536789436387 0.950669747783} Si36 59 0.0 1
14 {} {0.596930370631 0.539965996889 0.823162946118} Si37 60 0.0 1
14 {} {0.349530735414 0.463968729333 0.562579897444} Si38 61 0.0 1
14 {} {0.34496350141 0.228498235137 0.942774033019} Si39 62 0.0 1
14 {} {0.600023683861 0.464391575225 0.692457884314} Si40 63 0.0 1
14 {} {0.594941462341 0.229260458042 0.81487339065} Si41 64 0.0 1
8 {} {0.861890817985 0.589434664189 0.0446225876827} O13 65 0.0 1
1 {} {0.762273724523 0.593965768719 0.1049707078} H12 66 0.0 1
8 {} {0.594531409531 0.594792141356 0.742763455457} O14 67 0.0 1
14 {} {0.597901736781 0.659439599287 0.742731824076} Si42 68 0.0 1
8 {} {0.833908727321 0.176992934343 0.041053395768} O15 69 0.0 1
1 {} {0.432826928581 0.173438091959 0.101215737173} H13 70 0.0 1
8 {} {0.583820608588 0.178366809805 0.714683851382} O16 71 0.0 1
1 {} {0.683224758609 0.174933168285 0.6546707087} H14 72 0.0 1
7 {} {0.45331912704 0.683795076994 0.641728998922} N 73 0.0 1
1 {} {0.44696417834 0.726371475863 0.645856654601} H16 74 0.0 1
9 {} {0.800037566579 0.674829365892 0.72122650715} F4 75 0.0 1
9 {} {0.362500707241 0.679037994561 0.392059854632} F5 76 0.0 1
9 {} {0.558442929478 0.680435976281 0.879127914023} F3 77 0.0 1
9 {} {0.124991045592 0.66836247513 0.552049953048} F1 78 0.0 1
9 {} {0.4455251899 0.784538595053 0.649228965166} F2 79 0.0 1
9 {} {0.57404089308 0.764907783638 0.519122299082} 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
@end
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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