./iterations/neb0_image04_iter44.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image04
@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 {} {0.848324199813 0.307057314751 0.0630288077778} Si1 1 0.0 1
14 {} {0.848876016664 0.385120407016 0.44475681353} Si2 2 0.0 1
14 {} {0.0983020779938 0.307006860311 0.193013151011} Si3 3 0.0 1
14 {} {0.098599517744 0.383143579997 0.317888399906} Si4 4 0.0 1
14 {} {0.85575576686 0.541206153961 0.436806611539} Si5 5 0.0 1
14 {} {0.104021022112 0.537533795027 0.307594267} Si6 6 0.0 1
14 {} {0.849829378362 0.458738560555 0.0643640701508} Si7 7 0.0 1
14 {} {0.845023256725 0.229288634586 0.442177156589} Si8 8 0.0 1
14 {} {0.0997193387909 0.458468010196 0.193257209318} Si9 9 0.0 1
14 {} {0.0948830459688 0.228543546466 0.313915513303} Si10 10 0.0 1
8 {} {0.353853057684 0.592872622088 0.520930429618} O1 11 0.0 1
14 {} {0.337983067673 0.658424439648 0.522812364804} Si11 12 0.0 1
8 {} {0.111461082071 0.589572401194 0.211746020913} O2 13 0.0 1
1 {} {0.0115471328832 0.593484243017 0.15125750037} H1 14 0.0 1
8 {} {0.333965763884 0.1778843694 0.541214110139} O3 15 0.0 1
1 {} {0.933124652082 0.174686386785 0.601571552723} H2 16 0.0 1
8 {} {0.0836483150625 0.176887575459 0.215936765501} O4 17 0.0 1
1 {} {0.182713784534 0.173265831347 0.155853597399} H3 18 0.0 1
14 {} {0.848741661572 0.307665996378 0.564503268865} Si12 19 0.0 1
14 {} {0.849057040003 0.383529805689 0.939000753034} Si13 20 0.0 1
14 {} {0.098808483272 0.30815267885 0.693767470973} Si14 21 0.0 1
14 {} {0.0994745622038 0.386448946329 0.812248336488} Si15 22 0.0 1
14 {} {0.849505820525 0.537762190917 0.94835853463} Si16 23 0.0 1
14 {} {0.101796392157 0.54241991464 0.822459783802} Si17 24 0.0 1
14 {} {0.850067007148 0.464019201662 0.562802739092} Si18 25 0.0 1
14 {} {0.84496766877 0.228474851254 0.942723804787} Si19 26 0.0 1
14 {} {0.0992120294792 0.465366744386 0.693494163817} Si20 27 0.0 1
14 {} {0.0950828143339 0.229322073126 0.814906673582} Si21 28 0.0 1
8 {} {0.362552558704 0.588589890492 0.0468387773882} O5 29 0.0 1
1 {} {0.262326645549 0.593851152124 0.106306667731} H4 30 0.0 1
8 {} {0.127073036608 0.598395185872 0.752872221172} O6 31 0.0 1
1 {} {0.0303440971418 0.622122869849 0.735435401262} H5 32 0.0 1
8 {} {0.333770766194 0.176925846705 0.0411141315898} O7 33 0.0 1
1 {} {0.93291174149 0.17336489535 0.101189863651} H6 34 0.0 1
8 {} {0.0839692254487 0.178528319699 0.714482336469} O8 35 0.0 1
1 {} {0.183447769003 0.174906324369 0.654559051815} H7 36 0.0 1
14 {} {0.348318705803 0.307057562524 0.0630386285054} Si22 37 0.0 1
14 {} {0.348615644529 0.385428806427 0.444726322735} Si23 38 0.0 1
14 {} {0.598298764568 0.306990613777 0.192909203366} Si24 39 0.0 1
14 {} {0.598869420548 0.383138936763 0.317905016175} Si25 40 0.0 1
14 {} {0.354306209382 0.539636403778 0.433577039761} Si26 41 0.0 1
14 {} {0.605566796086 0.538318196032 0.308327960493} Si27 42 0.0 1
14 {} {0.350109801842 0.458220225534 0.066146593116} Si28 43 0.0 1
14 {} {0.345008398825 0.229108032343 0.441996821444} Si29 44 0.0 1
14 {} {0.600631055173 0.458811979359 0.194029960185} Si30 45 0.0 1
14 {} {0.595074778869 0.228626111296 0.313953701659} Si31 46 0.0 1
8 {} {0.853954972621 0.593725137052 0.52626429949} O9 47 0.0 1
1 {} {0.940494047463 0.622292721404 0.519529716719} H8 48 0.0 1
8 {} {0.614435059083 0.589753240738 0.211219931095} O10 49 0.0 1
1 {} {0.513031606213 0.593962575754 0.152192591799} H9 50 0.0 1
8 {} {0.833788618718 0.178115492685 0.541487664049} O11 51 0.0 1
1 {} {0.433206033871 0.174386784699 0.601338910676} H10 52 0.0 1
8 {} {0.58394738478 0.177017605765 0.215877441299} O12 53 0.0 1
1 {} {0.682943907885 0.173409285647 0.155737050626} H11 54 0.0 1
14 {} {0.348542404263 0.307672757384 0.564178570947} Si32 55 0.0 1
14 {} {0.349364680985 0.383594469971 0.939427465375} Si33 56 0.0 1
14 {} {0.59851200922 0.307919304287 0.693557836931} Si34 57 0.0 1
14 {} {0.598971392713 0.385896971479 0.812275613729} Si35 58 0.0 1
14 {} {0.349127107551 0.536718809582 0.951360864389} Si36 59 0.0 1
14 {} {0.596399081621 0.53978478145 0.823760994363} Si37 60 0.0 1
14 {} {0.349006565396 0.46434032526 0.562804883042} Si38 61 0.0 1
14 {} {0.345050443102 0.228442084058 0.942775134982} Si39 62 0.0 1
14 {} {0.59936007982 0.464517189753 0.69247905542} Si40 63 0.0 1
14 {} {0.595014618739 0.229218559396 0.814808561776} Si41 64 0.0 1
8 {} {0.861628014348 0.589521962538 0.0449379534863} O13 65 0.0 1
1 {} {0.761721331708 0.59423270112 0.105132599936} H12 66 0.0 1
8 {} {0.595515673319 0.594750878516 0.743432458979} O14 67 0.0 1
14 {} {0.601782853407 0.660274527943 0.739177425282} Si42 68 0.0 1
8 {} {0.833885873722 0.17696432815 0.0410473838807} O15 69 0.0 1
1 {} {0.432829621452 0.173343615557 0.101216986581} H13 70 0.0 1
8 {} {0.58387290101 0.178336864024 0.714694540874} O16 71 0.0 1
1 {} {0.683270099672 0.174821034293 0.654670847983} H14 72 0.0 1
7 {} {0.467817555087 0.684928812497 0.631717456219} N 73 0.0 1
1 {} {0.436188931798 0.745898274445 0.654633378106} H16 74 0.0 1
9 {} {0.805324561386 0.674688953819 0.720461724857} F4 75 0.0 1
9 {} {0.36118076545 0.679308364118 0.385164020262} F5 76 0.0 1
9 {} {0.557248707703 0.680274450469 0.876740933363} F3 77 0.0 1
9 {} {0.129777623754 0.668581036286 0.549255235382} F1 78 0.0 1
9 {} {0.413992653155 0.783900361571 0.678763275045} F2 79 0.0 1
9 {} {0.595316108882 0.745471560343 0.510328971578} 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
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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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