iterations/neb0_image06_iter66.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image06
@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 {} {0.849277940694 0.307782398206 0.0633797536207} Si1 1 0.0 1
14 {} {0.849716580957 0.385149147325 0.444342123016} Si2 2 0.0 1
14 {} {0.0992925864882 0.307580866064 0.19259870315} Si3 3 0.0 1
14 {} {0.0991746003621 0.383617377687 0.318583808911} Si4 4 0.0 1
14 {} {0.856529437993 0.539923949892 0.436996646197} Si5 5 0.0 1
14 {} {0.102224930265 0.537165289678 0.307182712211} Si6 6 0.0 1
14 {} {0.850851644291 0.459179784947 0.0643377842621} Si7 7 0.0 1
14 {} {0.845423262711 0.22980893466 0.442043118695} Si8 8 0.0 1
14 {} {0.0992800780808 0.458512947454 0.191935681752} Si9 9 0.0 1
14 {} {0.0952898252431 0.229139944767 0.314133478874} Si10 10 0.0 1
8 {} {0.34893183871 0.593538473275 0.515751059129} O1 11 0.0 1
14 {} {0.319255963127 0.655811552855 0.521839494403} Si11 12 0.0 1
8 {} {0.11044231797 0.590089584185 0.212148145126} O2 13 0.0 1
1 {} {0.0117136951544 0.593277774411 0.150804428755} H1 14 0.0 1
8 {} {0.334729599526 0.178345888131 0.540686950694} O3 15 0.0 1
1 {} {0.933536132698 0.175287991872 0.601327955068} H2 16 0.0 1
8 {} {0.0844166149464 0.17729734454 0.21618663627} O4 17 0.0 1
1 {} {0.183198700236 0.173914609524 0.155837553618} H3 18 0.0 1
14 {} {0.849623224386 0.308007904948 0.565381144914} Si12 19 0.0 1
14 {} {0.850127208097 0.384231642459 0.938133624026} Si13 20 0.0 1
14 {} {0.0996574289071 0.309191016514 0.693713152148} Si14 21 0.0 1
14 {} {0.100073147836 0.387504501724 0.812543661058} Si15 22 0.0 1
14 {} {0.851822344654 0.538254753182 0.947733075032} Si16 23 0.0 1
14 {} {0.106626418866 0.541761715858 0.827777670251} Si17 24 0.0 1
14 {} {0.8510275005 0.463484367306 0.56382866316} Si18 25 0.0 1
14 {} {0.845484763883 0.229103160826 0.942442125857} Si19 26 0.0 1
14 {} {0.0997583318152 0.466346338284 0.693079270429} Si20 27 0.0 1
14 {} {0.0956930815365 0.230239656728 0.815007142937} Si21 28 0.0 1
8 {} {0.365275713385 0.589157276709 0.0475319526023} O5 29 0.0 1
1 {} {0.263922057664 0.593868454423 0.105773433215} H4 30 0.0 1
8 {} {0.140920843801 0.600694392282 0.76389234681} O6 31 0.0 1
1 {} {0.045434561511 0.619200340998 0.723948707939} H5 32 0.0 1
8 {} {0.334533204452 0.177358744225 0.0409288306486} O7 33 0.0 1
1 {} {0.933424820445 0.174019975765 0.101081243331} H6 34 0.0 1
8 {} {0.0847604465555 0.179346901913 0.714439941094} O8 35 0.0 1
1 {} {0.184039127686 0.175845942585 0.65437505289} H7 36 0.0 1
14 {} {0.349197973593 0.307625439303 0.0633816020449} Si22 37 0.0 1
14 {} {0.349352270224 0.385493854063 0.443795751597} Si23 38 0.0 1
14 {} {0.599144000079 0.307934650401 0.192745752409} Si24 39 0.0 1
14 {} {0.600093403705 0.384066922598 0.318804778645} Si25 40 0.0 1
14 {} {0.354071259783 0.538085747962 0.430325475425} Si26 41 0.0 1
14 {} {0.608413787866 0.538348481979 0.30898885065} Si27 42 0.0 1
14 {} {0.35206621789 0.457987309195 0.0690855889128} Si28 43 0.0 1
14 {} {0.345252514552 0.229865928328 0.441871329789} Si29 44 0.0 1
14 {} {0.603566538032 0.459183370107 0.192935940947} Si30 45 0.0 1
14 {} {0.595357746633 0.22938624373 0.314205357139} Si31 46 0.0 1
8 {} {0.858228933337 0.591661212396 0.533472152171} O9 47 0.0 1
1 {} {0.933555081468 0.621774057614 0.515672364949} H8 48 0.0 1
8 {} {0.61366512151 0.591120779626 0.213749973005} O10 49 0.0 1
1 {} {0.513501901305 0.593803453642 0.152960484512} H9 50 0.0 1
8 {} {0.834530196296 0.178307297177 0.540920435517} O11 51 0.0 1
1 {} {0.433769243041 0.175012175467 0.600930581369} H10 52 0.0 1
8 {} {0.584739124693 0.177610671009 0.216054164447} O12 53 0.0 1
1 {} {0.683535368939 0.174252321493 0.155696654853} H11 54 0.0 1
14 {} {0.348904561966 0.308214712038 0.564699870212} Si32 55 0.0 1
14 {} {0.349573173381 0.384160267399 0.939000906407} Si33 56 0.0 1
14 {} {0.598909910349 0.308411962153 0.692959717401} Si34 57 0.0 1
14 {} {0.599468414529 0.386206976019 0.813093054833} Si35 58 0.0 1
14 {} {0.353665610885 0.536101558701 0.953334773082} Si36 59 0.0 1
14 {} {0.599415047387 0.539221870117 0.824419365865} Si37 60 0.0 1
14 {} {0.349121311467 0.463498574976 0.564445001613} Si38 61 0.0 1
14 {} {0.345549208106 0.229033978486 0.94258801891} Si39 62 0.0 1
14 {} {0.600176649463 0.464244577958 0.691314622538} Si40 63 0.0 1
14 {} {0.595372195237 0.229774581012 0.814882790807} Si41 64 0.0 1
8 {} {0.860168896505 0.59059699412 0.0442980128181} O13 65 0.0 1
1 {} {0.761174651557 0.594196227246 0.105332195752} H12 66 0.0 1
8 {} {0.592237492087 0.595749512199 0.742793394699} O14 67 0.0 1
14 {} {0.600267722597 0.658759904904 0.738625859934} Si42 68 0.0 1
8 {} {0.834631966521 0.177392048104 0.0407251723608} O15 69 0.0 1
1 {} {0.433355432668 0.174087073326 0.101288315395} H13 70 0.0 1
8 {} {0.584711127352 0.178732735489 0.714731995706} O16 71 0.0 1
1 {} {0.683848254661 0.175477543121 0.654464799085} H14 72 0.0 1
7 {} {0.47851258436 0.686270518102 0.615131218452} N 73 0.0 1
1 {} {0.429639589923 0.755580752218 0.657013583293} H16 74 0.0 1
9 {} {0.794626748461 0.678991953412 0.717249707842} F4 75 0.0 1
9 {} {0.319760669578 0.681781160612 0.388777953664} F5 76 0.0 1
9 {} {0.530020447406 0.683841524836 0.863344722748} F3 77 0.0 1
9 {} {0.128219215247 0.668949092233 0.574168057823} F1 78 0.0 1
9 {} {0.42685196098 0.793005031608 0.668289651462} F2 79 0.0 1
9 {} {0.610329212295 0.697592283069 0.519954215309} F6 80 0.0 1
@end
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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}}}
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@data
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@end
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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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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end