iterations/neb0_image01_iter14.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image01
@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 {} {0.84781127663 0.30665499545 0.063425323698} Si1 1 0.0 1
14 {} {0.848075067013 0.385020127098 0.444722020852} Si2 2 0.0 1
14 {} {0.0976404719029 0.306687871138 0.193221615268} Si3 3 0.0 1
14 {} {0.0980063705942 0.382910672697 0.318082272365} Si4 4 0.0 1
14 {} {0.8536983398 0.540647181138 0.434707017447} Si5 5 0.0 1
14 {} {0.10329594241 0.537100968293 0.308504585745} Si6 6 0.0 1
14 {} {0.849150355744 0.457897706749 0.0651589321753} Si7 7 0.0 1
14 {} {0.844143645788 0.228833544504 0.441994278821} Si8 8 0.0 1
14 {} {0.099049355721 0.458104458835 0.193079449036} Si9 9 0.0 1
14 {} {0.0942155903705 0.228197827998 0.31424809333} Si10 10 0.0 1
8 {} {0.363115967926 0.593238547347 0.518567651508} O1 11 0.0 1
14 {} {0.34824345958 0.657794118893 0.520759467279} Si11 12 0.0 1
8 {} {0.111547143256 0.589490811294 0.212928497749} O2 13 0.0 1
1 {} {0.0117664671944 0.593083289343 0.15258847327} H1 14 0.0 1
8 {} {0.33328280494 0.177617688502 0.54159089712} O3 15 0.0 1
1 {} {0.932578601387 0.174526182599 0.602037796633} H2 16 0.0 1
8 {} {0.0831364353274 0.17655329104 0.216066470292} O4 17 0.0 1
1 {} {0.182155522666 0.173082225217 0.155876562589} H3 18 0.0 1
14 {} {0.847635528597 0.307314950121 0.564207570843} Si12 19 0.0 1
14 {} {0.849064098143 0.383025435399 0.938972541018} Si13 20 0.0 1
14 {} {0.0977195555812 0.307380125037 0.693131238181} Si14 21 0.0 1
14 {} {0.0989005331814 0.385281586125 0.811961418958} Si15 22 0.0 1
14 {} {0.849455857395 0.53661457496 0.949193434324} Si16 23 0.0 1
14 {} {0.0977319275011 0.54006340664 0.82337967591} Si17 24 0.0 1
14 {} {0.849709767517 0.463846771153 0.562910378372} Si18 25 0.0 1
14 {} {0.844119044748 0.228086640335 0.942799956486} Si19 26 0.0 1
14 {} {0.098692254911 0.463904715797 0.69298923615} Si20 27 0.0 1
14 {} {0.0941095695682 0.228860368506 0.815010509712} Si21 28 0.0 1
8 {} {0.360667109782 0.588567055606 0.0459309900663} O5 29 0.0 1
1 {} {0.261114300908 0.593135474063 0.106144334373} H4 30 0.0 1
8 {} {0.110311532794 0.596592600203 0.742326897665} O6 31 0.0 1
1 {} {0.018267731459 0.621808111018 0.738647109122} H5 32 0.0 1
8 {} {0.333097613431 0.176426265654 0.0410943704876} O7 33 0.0 1
1 {} {0.932236488952 0.173147291561 0.101468880266} H6 34 0.0 1
8 {} {0.0833268254174 0.177859743143 0.715018404515} O8 35 0.0 1
1 {} {0.182659338619 0.174531286206 0.654887263649} H7 36 0.0 1
14 {} {0.347568940085 0.306612453276 0.0634511836932} Si22 37 0.0 1
14 {} {0.3484112445 0.384767703478 0.444376399537} Si23 38 0.0 1
14 {} {0.597670408932 0.306546219139 0.192989932225} Si24 39 0.0 1
14 {} {0.598474608152 0.382764255339 0.317704191915} Si25 40 0.0 1
14 {} {0.355341760631 0.538927461152 0.433130620797} Si26 41 0.0 1
14 {} {0.605379940584 0.536881867885 0.307131083923} Si27 42 0.0 1
14 {} {0.348678112414 0.457815005128 0.0655682399178} Si28 43 0.0 1
14 {} {0.344333455719 0.228736690057 0.441952856674} Si29 44 0.0 1
14 {} {0.599455345503 0.457900820921 0.192543654674} Si30 45 0.0 1
14 {} {0.594265660298 0.228044215523 0.313979631465} Si31 46 0.0 1
8 {} {0.842367345834 0.595789856941 0.517008568919} O9 47 0.0 1
1 {} {0.93977640599 0.620847900246 0.518872019088} H8 48 0.0 1
8 {} {0.613779485841 0.58867828866 0.210172038191} O10 49 0.0 1
1 {} {0.512437230117 0.592802889991 0.151130429393} H9 50 0.0 1
8 {} {0.833286838536 0.177779986348 0.541815907489} O11 51 0.0 1
1 {} {0.43246767323 0.174355828195 0.601867591357} H10 52 0.0 1
8 {} {0.583336361402 0.176364329437 0.21588671156} O12 53 0.0 1
1 {} {0.682245562367 0.17296627108 0.155560801987} H11 54 0.0 1
14 {} {0.347784234181 0.307183371551 0.56425823981} Si32 55 0.0 1
14 {} {0.348430495629 0.382996801629 0.939168886332} Si33 56 0.0 1
14 {} {0.597755706124 0.307378010271 0.693255898932} Si34 57 0.0 1
14 {} {0.598760717888 0.385171468566 0.81259047349} Si35 58 0.0 1
14 {} {0.347455798144 0.536491177645 0.950024280115} Si36 59 0.0 1
14 {} {0.597001203276 0.539024878836 0.824425840661} Si37 60 0.0 1
14 {} {0.349208200585 0.463194048968 0.563744674501} Si38 61 0.0 1
14 {} {0.343960571129 0.228048128892 0.942865868629} Si39 62 0.0 1
14 {} {0.599600805226 0.463562111856 0.692590602668} Si40 63 0.0 1
14 {} {0.594060072516 0.228854194167 0.815133151849} Si41 64 0.0 1
8 {} {0.86215245233 0.589058588989 0.0442532195032} O13 65 0.0 1
1 {} {0.762034467699 0.593055184344 0.104689439455} H12 66 0.0 1
8 {} {0.591144293861 0.594174661213 0.742546061464} O14 67 0.0 1
14 {} {0.603859047307 0.658482234557 0.74065178737} Si42 68 0.0 1
8 {} {0.83335881354 0.176479948565 0.0410869654397} O15 69 0.0 1
1 {} {0.432149356087 0.172993801577 0.101280910851} H13 70 0.0 1
8 {} {0.58324225017 0.177890813432 0.715058823886} O16 71 0.0 1
1 {} {0.682585511981 0.17461926939 0.654900327384} H14 72 0.0 1
7 {} {0.471534369543 0.684401948027 0.633242057064} N 73 0.0 1
1 {} {0.458186671595 0.726045748397 0.640333249911} H16 74 0.0 1
9 {} {0.807872907004 0.672129754924 0.721138630125} F4 75 0.0 1
9 {} {0.391031246208 0.680056418012 0.386994115125} F5 76 0.0 1
9 {} {0.561838463153 0.681017670716 0.874821365116} F3 77 0.0 1
9 {} {0.142544379866 0.670547598037 0.537933503909} F1 78 0.0 1
9 {} {0.420482682155 0.793261475864 0.668513845989} F2 79 0.0 1
9 {} {0.578999676249 0.795845048002 0.56597362544} 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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@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