iterations/neb0_image02_iter2.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image02
@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 {} {0.848006066055 0.306834554289 0.0632880036947} Si1 1 0.0 1
14 {} {0.84836253265 0.385069546796 0.444592732962} Si2 2 0.0 1
14 {} {0.0978324024272 0.30681816321 0.193129867181} Si3 3 0.0 1
14 {} {0.0982503187559 0.382988153176 0.318045695973} Si4 4 0.0 1
14 {} {0.854502582081 0.541035702631 0.435483061803} Si5 5 0.0 1
14 {} {0.103304534778 0.537174750421 0.308001266987} Si6 6 0.0 1
14 {} {0.848859074914 0.458037767778 0.0653988580449} Si7 7 0.0 1
14 {} {0.844331621739 0.228987727921 0.442020579196} Si8 8 0.0 1
14 {} {0.0990402150389 0.458181647678 0.192923472321} Si9 9 0.0 1
14 {} {0.0943416218309 0.228344763474 0.314197360755} Si10 10 0.0 1
8 {} {0.355185107586 0.592263422301 0.520269704442} O1 11 0.0 1
14 {} {0.350791455274 0.656777147546 0.518914262079} Si11 12 0.0 1
8 {} {0.111824240815 0.589518915842 0.212248313099} O2 13 0.0 1
1 {} {0.0119465673372 0.593265877838 0.152108047774} H1 14 0.0 1
8 {} {0.333434175894 0.177673412353 0.541450785531} O3 15 0.0 1
1 {} {0.932695605385 0.174626127145 0.601919744667} H2 16 0.0 1
8 {} {0.0833188339801 0.17669078256 0.216055974149} O4 17 0.0 1
1 {} {0.182288362781 0.173182872937 0.155872536343} H3 18 0.0 1
14 {} {0.847930980231 0.307441539955 0.56428432139} Si12 19 0.0 1
14 {} {0.849152298691 0.383236829138 0.938932094563} Si13 20 0.0 1
14 {} {0.0979317784242 0.307668803315 0.693341027169} Si14 21 0.0 1
14 {} {0.0991228022679 0.385691190597 0.81219108767} Si15 22 0.0 1
14 {} {0.85025331651 0.536715295901 0.949528466132} Si16 23 0.0 1
14 {} {0.0989130446363 0.540858624846 0.821749424692} Si17 24 0.0 1
14 {} {0.849947668839 0.463954554043 0.562585257545} Si18 25 0.0 1
14 {} {0.844328167084 0.228247866328 0.942774847007} Si19 26 0.0 1
14 {} {0.0990929211615 0.464295176457 0.692592777742} Si20 27 0.0 1
14 {} {0.0943328816936 0.229065182535 0.815050232816} Si21 28 0.0 1
8 {} {0.360850274157 0.588717924552 0.0460369089287} O5 29 0.0 1
1 {} {0.261388722329 0.593292803726 0.106340265934} H4 30 0.0 1
8 {} {0.10740939182 0.596977203521 0.748305830475} O6 31 0.0 1
1 {} {0.0313833771303 0.62229327285 0.734371983678} H5 32 0.0 1
8 {} {0.333309163602 0.176615843467 0.0411039947044} O7 33 0.0 1
1 {} {0.932394487099 0.173273228349 0.101436819567} H6 34 0.0 1
8 {} {0.083525459824 0.178142421137 0.714853302279} O8 35 0.0 1
1 {} {0.18287284737 0.174731807702 0.654783854053} H7 36 0.0 1
14 {} {0.347786892937 0.30679651056 0.063322052689} Si22 37 0.0 1
14 {} {0.348684404437 0.384745457768 0.444214207911} Si23 38 0.0 1
14 {} {0.59794561034 0.306760132854 0.192907970237} Si24 39 0.0 1
14 {} {0.598761812452 0.382957059117 0.317740668854} Si25 40 0.0 1
14 {} {0.354598653539 0.5390520741 0.433711043013} Si26 41 0.0 1
14 {} {0.605377210367 0.53781082036 0.308127966232} Si27 42 0.0 1
14 {} {0.3493558266 0.457927025071 0.0660380358053} Si28 43 0.0 1
14 {} {0.3444568355 0.228853533658 0.441983554018} Si29 44 0.0 1
14 {} {0.59981524335 0.458417679819 0.193503276747} Si30 45 0.0 1
14 {} {0.594419425607 0.228264434315 0.313956053766} Si31 46 0.0 1
8 {} {0.846649816469 0.595106261638 0.519572928433} O9 47 0.0 1
1 {} {0.941124725745 0.620899875433 0.521368227656} H8 48 0.0 1
8 {} {0.614543658578 0.588896352695 0.20953026222} O10 49 0.0 1
1 {} {0.512862611803 0.593181443329 0.151060196709} H9 50 0.0 1
8 {} {0.833430704005 0.177892623703 0.541718583572} O11 51 0.0 1
1 {} {0.432570886709 0.174397199768 0.601717158851} H10 52 0.0 1
8 {} {0.583552938615 0.176590429442 0.215869573343} O12 53 0.0 1
1 {} {0.682427223938 0.173150245562 0.155563606313} H11 54 0.0 1
14 {} {0.347935851137 0.307257399172 0.564312414595} Si32 55 0.0 1
14 {} {0.348804212957 0.383223445619 0.939141369551} Si33 56 0.0 1
14 {} {0.597934355386 0.307552893845 0.693300691153} Si34 57 0.0 1
14 {} {0.599006325169 0.385394400103 0.812521587259} Si35 58 0.0 1
14 {} {0.348384313265 0.536574438828 0.950637415228} Si36 59 0.0 1
14 {} {0.597601539832 0.539261749405 0.823462888082} Si37 60 0.0 1
14 {} {0.349455906429 0.463198460589 0.563237855799} Si38 61 0.0 1
14 {} {0.344233546417 0.228226588758 0.942844831873} Si39 62 0.0 1
14 {} {0.599841660749 0.463730526643 0.692297742251} Si40 63 0.0 1
14 {} {0.594252326439 0.229009024098 0.81510708008} Si41 64 0.0 1
8 {} {0.862008758519 0.58921912054 0.0442126908886} O13 65 0.0 1
1 {} {0.762183054059 0.593204383226 0.104907186122} H12 66 0.0 1
8 {} {0.592016852067 0.594404649814 0.742870336204} O14 67 0.0 1
14 {} {0.602441495422 0.658799006411 0.740718209865} Si42 68 0.0 1
8 {} {0.833548956583 0.176647860626 0.0410756206163} O15 69 0.0 1
1 {} {0.432344404375 0.173155776913 0.10126391202} H13 70 0.0 1
8 {} {0.583414058987 0.178082221763 0.714948778728} O16 71 0.0 1
1 {} {0.682728506001 0.174760927463 0.654808800662} H14 72 0.0 1
7 {} {0.468830282681 0.685079907638 0.633253933566} N 73 0.0 1
1 {} {0.45637680467 0.73091340461 0.641498070917} H16 74 0.0 1
9 {} {0.805448555159 0.673173212931 0.721231339617} F4 75 0.0 1
9 {} {0.375381078198 0.680582461617 0.388718510738} F5 76 0.0 1
9 {} {0.559238071105 0.680900127927 0.87517767775} F3 77 0.0 1
9 {} {0.145526110897 0.669478034404 0.543672637491} F1 78 0.0 1
9 {} {0.424756190352 0.792950331003 0.666377040014} F2 79 0.0 1
9 {} {0.57153007931 0.779263892546 0.554564579498} 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