iterations/neb0_image02_iter39.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 {} {0.848152225111 0.306901473063 0.0632188729973} Si1 1 0.0 1
14 {} {0.84844253986 0.385108037136 0.444743501313} Si2 2 0.0 1
14 {} {0.0980202220897 0.30684971841 0.193006306224} Si3 3 0.0 1
14 {} {0.0982560396046 0.383071966565 0.317880297412} Si4 4 0.0 1
14 {} {0.854600151237 0.541016654015 0.435591349416} Si5 5 0.0 1
14 {} {0.103608943011 0.537392163221 0.308386388074} Si6 6 0.0 1
14 {} {0.849427898147 0.458368868385 0.064953504796} Si7 7 0.0 1
14 {} {0.844616507648 0.229092868657 0.442047359232} Si8 8 0.0 1
14 {} {0.0994989524469 0.458354271745 0.193028018907} Si9 9 0.0 1
14 {} {0.0945547923694 0.228389751045 0.314130565888} Si10 10 0.0 1
8 {} {0.360444192454 0.593052155781 0.519214486072} O1 11 0.0 1
14 {} {0.33744654141 0.656911716642 0.524882973601} Si11 12 0.0 1
8 {} {0.111540394371 0.589641637627 0.212308850023} O2 13 0.0 1
1 {} {0.0118716422967 0.593196990818 0.151903681001} H1 14 0.0 1
8 {} {0.333748617606 0.177718748666 0.541349376812} O3 15 0.0 1
1 {} {0.932901952341 0.174675070167 0.601779648052} H2 16 0.0 1
8 {} {0.0835074946549 0.176715262517 0.215996014375} O4 17 0.0 1
1 {} {0.182509852649 0.17326107878 0.155846851638} H3 18 0.0 1
14 {} {0.848404315909 0.30751615678 0.56444359634} Si12 19 0.0 1
14 {} {0.84912776341 0.383367634911 0.939041036563} Si13 20 0.0 1
14 {} {0.0984076508985 0.307805384385 0.6934904762} Si14 21 0.0 1
14 {} {0.0992832429543 0.385881185614 0.81223311304} Si15 22 0.0 1
14 {} {0.849452316205 0.537191710563 0.948547620456} Si16 23 0.0 1
14 {} {0.0994195808488 0.541154643006 0.823166692707} Si17 24 0.0 1
14 {} {0.850002703108 0.464008887649 0.562662391768} Si18 25 0.0 1
14 {} {0.844679691885 0.228328842501 0.942667115543} Si19 26 0.0 1
14 {} {0.0988511207246 0.464784081265 0.693224252524} Si20 27 0.0 1
14 {} {0.094713287821 0.229142589114 0.814986940886} Si21 28 0.0 1
8 {} {0.361834272364 0.588676311064 0.0463339831901} O5 29 0.0 1
1 {} {0.261959594739 0.593319995118 0.105973920348} H4 30 0.0 1
8 {} {0.121731509652 0.597730424734 0.747216904534} O6 31 0.0 1
1 {} {0.0237396223791 0.62235066472 0.736978880222} H5 32 0.0 1
8 {} {0.333581037963 0.176702363339 0.0410722731569} O7 33 0.0 1
1 {} {0.932659790403 0.173346080879 0.101305209079} H6 34 0.0 1
8 {} {0.083766295934 0.178220786156 0.714750286521} O8 35 0.0 1
1 {} {0.183129152925 0.174818665225 0.654714772084} H7 36 0.0 1
14 {} {0.348019530377 0.306883180609 0.063257102988} Si22 37 0.0 1
14 {} {0.348613243766 0.385020668031 0.444457884707} Si23 38 0.0 1
14 {} {0.598077987716 0.306843759162 0.192860295755} Si24 39 0.0 1
14 {} {0.598797160511 0.382996475067 0.31778015295} Si25 40 0.0 1
14 {} {0.355083768067 0.539113296588 0.432820153433} Si26 41 0.0 1
14 {} {0.60561588345 0.537720120154 0.308210770229} Si27 42 0.0 1
14 {} {0.34976875343 0.458176960199 0.0659760865428} Si28 43 0.0 1
14 {} {0.344671515522 0.228947056497 0.441953488477} Si29 44 0.0 1
14 {} {0.600224301297 0.458500258084 0.193502020037} Si30 45 0.0 1
14 {} {0.594654733491 0.228424227869 0.314029196282} Si31 46 0.0 1
8 {} {0.847943310331 0.59498857327 0.521814819365} O9 47 0.0 1
1 {} {0.942249151371 0.62109008919 0.520018944259} H8 48 0.0 1
8 {} {0.613838270772 0.589437780949 0.210975866468} O10 49 0.0 1
1 {} {0.512935173781 0.593303571879 0.151616479794} H9 50 0.0 1
8 {} {0.833631117798 0.177937660597 0.541616299133} O11 51 0.0 1
1 {} {0.432916037869 0.174437002272 0.601567727137} H10 52 0.0 1
8 {} {0.583719713703 0.17673858422 0.21592715958} O12 53 0.0 1
1 {} {0.682655014887 0.173302713135 0.155709772014} H11 54 0.0 1
14 {} {0.348266091356 0.30738609644 0.56435821291} Si32 55 0.0 1
14 {} {0.349032945061 0.383412494675 0.939429056774} Si33 56 0.0 1
14 {} {0.598319250621 0.307692271465 0.693354219689} Si34 57 0.0 1
14 {} {0.598998353964 0.385633725914 0.812320255564} Si35 58 0.0 1
14 {} {0.347743752112 0.536663182534 0.950377785832} Si36 59 0.0 1
14 {} {0.596724747857 0.539071471903 0.82454259701} Si37 60 0.0 1
14 {} {0.349218412294 0.463715200054 0.563357472683} Si38 61 0.0 1
14 {} {0.344622751107 0.228303991959 0.942762537927} Si39 62 0.0 1
14 {} {0.599783618177 0.464036131718 0.692396167075} Si40 63 0.0 1
14 {} {0.594636404088 0.229092717474 0.814995714902} Si41 64 0.0 1
8 {} {0.861830750893 0.589386518506 0.0444645800749} O13 65 0.0 1
1 {} {0.762107532715 0.593581369808 0.104834546373} H12 66 0.0 1
8 {} {0.593102764979 0.594062569521 0.742886301651} O14 67 0.0 1
14 {} {0.601710115106 0.658217910583 0.742482617374} Si42 68 0.0 1
8 {} {0.833748722853 0.176752298125 0.0410408882924} O15 69 0.0 1
1 {} {0.432564247163 0.17327404062 0.101254970567} H13 70 0.0 1
8 {} {0.583653424282 0.178133155265 0.714877867009} O16 71 0.0 1
1 {} {0.682994737206 0.174805820957 0.654792611627} H14 72 0.0 1
7 {} {0.461259729993 0.682848014116 0.637513290167} N 73 0.0 1
1 {} {0.455690612044 0.723666315511 0.63990408816} H16 74 0.0 1
9 {} {0.80313930941 0.673761191334 0.721599537136} F4 75 0.0 1
9 {} {0.376383512295 0.679982201255 0.390878223594} F5 76 0.0 1
9 {} {0.560067531392 0.680940272879 0.876677569431} F3 77 0.0 1
9 {} {0.131638531496 0.669474696455 0.54444183215} F1 78 0.0 1
9 {} {0.435891679849 0.792280468555 0.657976245223} F2 79 0.0 1
9 {} {0.571606541637 0.780333358743 0.54356043262} 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