iterations/neb0_image05_iter6.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 {} {0.848690464481 0.307376853093 0.062863900998} Si1 1 0.0 1
14 {} {0.849205008686 0.385216884504 0.444437941953} Si2 2 0.0 1
14 {} {0.0985636399098 0.307220972596 0.192746905487} Si3 3 0.0 1
14 {} {0.0989082880282 0.383281814076 0.317833735672} Si4 4 0.0 1
14 {} {0.857211110096 0.541739231908 0.436901312479} Si5 5 0.0 1
14 {} {0.103115742192 0.537387462342 0.306574748902} Si6 6 0.0 1
14 {} {0.84789402879 0.458598961379 0.0659991481703} Si7 7 0.0 1
14 {} {0.845045653971 0.229491159333 0.442106697751} Si8 8 0.0 1
14 {} {0.0991543394948 0.458401159249 0.192440467498} Si9 9 0.0 1
14 {} {0.0949345079959 0.228773585312 0.313953523654} Si10 10 0.0 1
8 {} {0.340514347235 0.591532994772 0.525241684815} O1 11 0.0 1
14 {} {0.344024757322 0.655872940268 0.522224145396} Si11 12 0.0 1
8 {} {0.112461496186 0.589626876821 0.210533044159} O2 13 0.0 1
1 {} {0.0124381675199 0.593779237253 0.150520546419} H1 14 0.0 1
8 {} {0.334053661135 0.177878071903 0.540902400039} O3 15 0.0 1
1 {} {0.93314245588 0.174956299945 0.601476297705} H2 16 0.0 1
8 {} {0.0838598578787 0.177091362697 0.216010538128} O4 17 0.0 1
1 {} {0.182835043475 0.173553415962 0.155845823414} H3 18 0.0 1
14 {} {0.848984653395 0.307858513667 0.564677594923} Si12 19 0.0 1
14 {} {0.849279654851 0.383952748096 0.938938411886} Si13 20 0.0 1
14 {} {0.0987837506343 0.308593031801 0.69401922869} Si14 21 0.0 1
14 {} {0.0998603483598 0.386924742109 0.812643077569} Si15 22 0.0 1
14 {} {0.851460222231 0.537119671231 0.949764493921} Si16 23 0.0 1
14 {} {0.100850637179 0.541065586807 0.822424254579} Si17 24 0.0 1
14 {} {0.850691034504 0.464175856492 0.561494691363} Si18 25 0.0 1
14 {} {0.845042471525 0.228734246137 0.942632608607} Si19 26 0.0 1
14 {} {0.100099200653 0.465337369062 0.691554794239} Si20 27 0.0 1
14 {} {0.0951382395634 0.229739930408 0.815000642319} Si21 28 0.0 1
8 {} {0.362153691486 0.589190148048 0.0464692419484} O5 29 0.0 1
1 {} {0.262291188476 0.593693469398 0.106631029585} H4 30 0.0 1
8 {} {0.116368251404 0.597037850205 0.766608992694} O6 31 0.0 1
1 {} {0.0571748869467 0.627981588409 0.717258365069} H5 32 0.0 1
8 {} {0.334006820602 0.177201297129 0.0410703414711} O7 33 0.0 1
1 {} {0.933033363512 0.173697147923 0.101239580183} H6 34 0.0 1
8 {} {0.084213882975 0.179016296882 0.714408626511} O8 35 0.0 1
1 {} {0.183619554704 0.175387782506 0.654460442979} H7 36 0.0 1
14 {} {0.348623633648 0.307374605126 0.0629667847924} Si22 37 0.0 1
14 {} {0.349449466959 0.384707615453 0.443844823275} Si23 38 0.0 1
14 {} {0.598728831747 0.307463234694 0.192654190871} Si24 39 0.0 1
14 {} {0.59964405757 0.38359313423 0.317768369411} Si25 40 0.0 1
14 {} {0.352209835491 0.53899737297 0.433877382816} Si26 41 0.0 1
14 {} {0.605828787524 0.540137340776 0.310917598794} Si27 42 0.0 1
14 {} {0.351671873851 0.458411826377 0.0674203056177} Si28 43 0.0 1
14 {} {0.344916424576 0.229229628541 0.442013972739} Si29 44 0.0 1
14 {} {0.600878251222 0.460004235418 0.196763813542} Si30 45 0.0 1
14 {} {0.595012225791 0.228984364542 0.313955018508} Si31 46 0.0 1
8 {} {0.858339129761 0.593525621095 0.529255948388} O9 47 0.0 1
1 {} {0.947192947406 0.621282903503 0.527980977407} H8 48 0.0 1
8 {} {0.616085012429 0.590036226657 0.208857133731} O10 49 0.0 1
1 {} {0.513929879067 0.594340167478 0.150638041528} H9 50 0.0 1
8 {} {0.833926150481 0.178243477165 0.541274367708} O11 51 0.0 1
1 {} {0.433103742284 0.174555578521 0.601192019583} H10 52 0.0 1
8 {} {0.58419616178 0.177332005705 0.215891542124} O12 53 0.0 1
1 {} {0.683131856454 0.173785150488 0.155675560478} H11 54 0.0 1
14 {} {0.348428027232 0.307534856362 0.564588299318} Si32 55 0.0 1
14 {} {0.350073257776 0.384014745769 0.93934500638} Si33 56 0.0 1
14 {} {0.598652018068 0.308114194381 0.693363973936} Si34 57 0.0 1
14 {} {0.599633539669 0.386087611391 0.81222588696} Si35 58 0.0 1
14 {} {0.350940160633 0.536828107247 0.951629591338} Si36 59 0.0 1
14 {} {0.599041638458 0.540168862578 0.821784697883} Si37 60 0.0 1
14 {} {0.350349702451 0.463134749063 0.56206693381} Si38 61 0.0 1
14 {} {0.345074139668 0.228740006408 0.942753667862} Si39 62 0.0 1
14 {} {0.600595584235 0.464353828136 0.691407147937} Si40 63 0.0 1
14 {} {0.595006432135 0.229492058824 0.814899701872} Si41 64 0.0 1
8 {} {0.86199521614 0.589746542486 0.0440719509086} O13 65 0.0 1
1 {} {0.76275273449 0.593702746261 0.10518339941} H12 66 0.0 1
8 {} {0.593179171696 0.595944207094 0.742410654488} O14 67 0.0 1
14 {} {0.60068278119 0.660258575372 0.742185615682} Si42 68 0.0 1
8 {} {0.834128381983 0.177205364167 0.0409770116962} O15 69 0.0 1
1 {} {0.433032593 0.173700837155 0.101218441796} H13 70 0.0 1
8 {} {0.584003298941 0.178648132741 0.71465574314} O16 71 0.0 1
1 {} {0.683318269146 0.175219267123 0.654557310455} H14 72 0.0 1
7 {} {0.462978830626 0.686415742688 0.633619730629} N 73 0.0 1
1 {} {0.448195201516 0.741484631288 0.644768799516} H16 74 0.0 1
9 {} {0.798406531438 0.67654158372 0.721389999063} F4 75 0.0 1
9 {} {0.33407497734 0.68146904934 0.388697151733} F5 76 0.0 1
9 {} {0.550500068523 0.680605392479 0.876098659345} F3 77 0.0 1
9 {} {0.143549303622 0.666571086599 0.562646232583} F1 78 0.0 1
9 {} {0.430452833221 0.790323214281 0.664511151725} F2 79 0.0 1
9 {} {0.561025297858 0.727637869262 0.510337436989} 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