iterations/neb0_image05_iter12.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848660596637 0.307346395738 0.062945022985} Si1 1 0.0 1
14 {} {0.84916862325 0.385211074692 0.444509197329} Si2 2 0.0 1
14 {} {0.0985509294708 0.307189143 0.19271774642} Si3 3 0.0 1
14 {} {0.0988194557634 0.383283782817 0.317769100191} Si4 4 0.0 1
14 {} {0.85729710209 0.541466397976 0.436207087884} Si5 5 0.0 1
14 {} {0.10300099051 0.537379393563 0.306764318839} Si6 6 0.0 1
14 {} {0.847781519747 0.45864041828 0.066015723525} Si7 7 0.0 1
14 {} {0.845023633814 0.229466292668 0.442055419849} Si8 8 0.0 1
14 {} {0.0992060655398 0.45839143217 0.192391912326} Si9 9 0.0 1
14 {} {0.0949185398233 0.228734725665 0.314002447626} Si10 10 0.0 1
8 {} {0.346475445004 0.592224916638 0.523737484181} O1 11 0.0 1
14 {} {0.335406429935 0.657056591074 0.523034839199} Si11 12 0.0 1
8 {} {0.112437778131 0.589622607876 0.210828126146} O2 13 0.0 1
1 {} {0.0123799579186 0.593726974223 0.150579651333} H1 14 0.0 1
8 {} {0.334049677982 0.177898493788 0.540936474437} O3 15 0.0 1
1 {} {0.933129893282 0.174932187039 0.601480537312} H2 16 0.0 1
8 {} {0.0838306838093 0.177083865248 0.215982269491} O4 17 0.0 1
1 {} {0.182820214162 0.173527848726 0.155852697182} H3 18 0.0 1
14 {} {0.848959874779 0.30784236674 0.564704935702} Si12 19 0.0 1
14 {} {0.849245149232 0.383942774981 0.939020449367} Si13 20 0.0 1
14 {} {0.0987554060233 0.308548102007 0.693989875154} Si14 21 0.0 1
14 {} {0.0998196471059 0.386845302057 0.812549924767} Si15 22 0.0 1
14 {} {0.850794342412 0.537011263526 0.94941068031} Si16 23 0.0 1
14 {} {0.0993196614785 0.538369502773 0.826397004649} Si17 24 0.0 1
14 {} {0.850653741544 0.464098948559 0.561621742431} Si18 25 0.0 1
14 {} {0.845056796628 0.228697229502 0.942595468683} Si19 26 0.0 1
14 {} {0.0998662063558 0.465087531044 0.691423758642} Si20 27 0.0 1
14 {} {0.095142235922 0.229696352881 0.815006570249} Si21 28 0.0 1
8 {} {0.362374513522 0.589150684991 0.0464214276293} O5 29 0.0 1
1 {} {0.262231840915 0.593657226935 0.106482172929} H4 30 0.0 1
8 {} {0.119192120715 0.601171930569 0.761326259163} O6 31 0.0 1
1 {} {0.0553084797067 0.626791636824 0.719305246042} H5 32 0.0 1
8 {} {0.333972863389 0.177184596779 0.0410885646771} O7 33 0.0 1
1 {} {0.933010350632 0.173665622358 0.101222554616} H6 34 0.0 1
8 {} {0.0841783470983 0.178984014898 0.714396724627} O8 35 0.0 1
1 {} {0.183585929577 0.175345354621 0.654486354335} H7 36 0.0 1
14 {} {0.348610055254 0.307344023579 0.0630464000613} Si22 37 0.0 1
14 {} {0.349424795716 0.384728568836 0.443836511797} Si23 38 0.0 1
14 {} {0.598700248442 0.307445198882 0.19264127449} Si24 39 0.0 1
14 {} {0.599626176986 0.383595169299 0.317768645893} Si25 40 0.0 1
14 {} {0.352392136847 0.538737608785 0.432867102781} Si26 41 0.0 1
14 {} {0.606199888247 0.539650128979 0.310523642553} Si27 42 0.0 1
14 {} {0.351692416765 0.4584666717 0.0674031144061} Si28 43 0.0 1
14 {} {0.344939206934 0.229201549329 0.441911407194} Si29 44 0.0 1
14 {} {0.600760953811 0.459831986108 0.196579556837} Si30 45 0.0 1
14 {} {0.595019666132 0.22894284936 0.314026219637} Si31 46 0.0 1
8 {} {0.856888401636 0.593835146234 0.529519675074} O9 47 0.0 1
1 {} {0.947103531186 0.621325723694 0.526716061944} H8 48 0.0 1
8 {} {0.615528647045 0.590183707027 0.209701862008} O10 49 0.0 1
1 {} {0.513723260428 0.594241857898 0.150553726327} H9 50 0.0 1
8 {} {0.833913515144 0.178247622397 0.541301012223} O11 51 0.0 1
1 {} {0.43310492585 0.174538270616 0.601196287039} H10 52 0.0 1
8 {} {0.584166594548 0.17732147665 0.215877088185} O12 53 0.0 1
1 {} {0.68310043401 0.173749215967 0.155686648299} H11 54 0.0 1
14 {} {0.348412474913 0.307541940328 0.564656439456} Si32 55 0.0 1
14 {} {0.350020543697 0.38400290037 0.93942381953} Si33 56 0.0 1
14 {} {0.59866336987 0.308085729344 0.693308246592} Si34 57 0.0 1
14 {} {0.599568249599 0.386053410938 0.81223265572} Si35 58 0.0 1
14 {} {0.35065357897 0.536741976363 0.951142889383} Si36 59 0.0 1
14 {} {0.598772460353 0.540026868212 0.822851319778} Si37 60 0.0 1
14 {} {0.350373821168 0.463109199829 0.562402748209} Si38 61 0.0 1
14 {} {0.345062781668 0.228698122188 0.942710026322} Si39 62 0.0 1
14 {} {0.600593569396 0.464379204246 0.691387607798} Si40 63 0.0 1
14 {} {0.594998562903 0.229453421094 0.814934818365} Si41 64 0.0 1
8 {} {0.862266437207 0.589708367993 0.0439869326563} O13 65 0.0 1
1 {} {0.7627592059 0.593685701737 0.105013410577} H12 66 0.0 1
8 {} {0.59229793383 0.595863573151 0.742104203628} O14 67 0.0 1
14 {} {0.603902205771 0.659919603629 0.74334832441} Si42 68 0.0 1
8 {} {0.834093403966 0.177196011275 0.0410017033471} O15 69 0.0 1
1 {} {0.432994969333 0.173668439166 0.101207005302} H13 70 0.0 1
8 {} {0.583978789648 0.178631371739 0.714635985107} O16 71 0.0 1
1 {} {0.683305537782 0.175182304518 0.654576233091} H14 72 0.0 1
7 {} {0.46534792575 0.686953923736 0.632696888537} N 73 0.0 1
1 {} {0.443220727995 0.74754007444 0.64861520196} H16 74 0.0 1
9 {} {0.800791385696 0.676698363909 0.720756893603} F4 75 0.0 1
9 {} {0.338432556837 0.680315011298 0.385634932088} F5 76 0.0 1
9 {} {0.549860453121 0.6807519362 0.876242276} F3 77 0.0 1
9 {} {0.137644711711 0.666976446761 0.563738554451} F1 78 0.0 1
9 {} {0.431253157061 0.7840949422 0.664043495923} F2 79 0.0 1
9 {} {0.567453963987 0.728495707234 0.511182706764} 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
@data
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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