./iterations/neb0_image04_iter13.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 {} {0.848447518815 0.307178118599 0.0629199563222} Si1 1 0.0 1
14 {} {0.848900507659 0.385161365232 0.444621765596} Si2 2 0.0 1
14 {} {0.0983349074208 0.307062079393 0.192955778139} Si3 3 0.0 1
14 {} {0.09860584191 0.383189921612 0.317793835675} Si4 4 0.0 1
14 {} {0.856584570284 0.541389696708 0.436079364096} Si5 5 0.0 1
14 {} {0.103127104752 0.537336407622 0.306982294402} Si6 6 0.0 1
14 {} {0.848089391052 0.458446171883 0.0657522721037} Si7 7 0.0 1
14 {} {0.844840278044 0.229327778117 0.442126803457} Si8 8 0.0 1
14 {} {0.0991529076458 0.458328014012 0.192648064292} Si9 9 0.0 1
14 {} {0.0947682083789 0.228612454223 0.313973926194} Si10 10 0.0 1
8 {} {0.351492932425 0.592468437312 0.521835421756} O1 11 0.0 1
14 {} {0.338038318411 0.658097545027 0.52390822602} Si11 12 0.0 1
8 {} {0.112202634859 0.589507896513 0.211280684445} O2 13 0.0 1
1 {} {0.0122841079561 0.593615908482 0.151089466742} H1 14 0.0 1
8 {} {0.333894624383 0.177853810448 0.541103631975} O3 15 0.0 1
1 {} {0.932994882811 0.174818522481 0.601594159166} H2 16 0.0 1
8 {} {0.0836836385411 0.176984513446 0.215985265409} O4 17 0.0 1
1 {} {0.182657918914 0.173404823377 0.155874347545} H3 18 0.0 1
14 {} {0.848693226704 0.307722665265 0.564492143373} Si12 19 0.0 1
14 {} {0.849176025841 0.383754888686 0.939058602833} Si13 20 0.0 1
14 {} {0.098557792462 0.308272919208 0.693932651392} Si14 21 0.0 1
14 {} {0.0996011226201 0.386478424656 0.812356811491} Si15 22 0.0 1
14 {} {0.849988258564 0.536897843661 0.949931107245} Si16 23 0.0 1
14 {} {0.0984369935046 0.538898418047 0.825865551877} Si17 24 0.0 1
14 {} {0.850370974093 0.464036608723 0.561781624871} Si18 25 0.0 1
14 {} {0.84489554241 0.228552973684 0.942702197556} Si19 26 0.0 1
14 {} {0.099504220349 0.464679913005 0.691857684013} Si20 27 0.0 1
14 {} {0.094931861041 0.229502357682 0.814904812823} Si21 28 0.0 1
8 {} {0.361862933776 0.588916151865 0.04623982076} O5 29 0.0 1
1 {} {0.262025118474 0.59357895124 0.106408568396} H4 30 0.0 1
8 {} {0.120230448647 0.600272285356 0.755460988105} O6 31 0.0 1
1 {} {0.0444772769037 0.625662789272 0.724963082487} H5 32 0.0 1
8 {} {0.333785519033 0.177035364957 0.0411070048306} O7 33 0.0 1
1 {} {0.932827470212 0.173524480483 0.101263538431} H6 34 0.0 1
8 {} {0.0839920282775 0.178742031899 0.714517770184} O8 35 0.0 1
1 {} {0.183367595205 0.17513643663 0.654592181612} H7 36 0.0 1
14 {} {0.348352856925 0.307167109961 0.0630130699702} Si22 37 0.0 1
14 {} {0.349191266751 0.384727391253 0.444029120283} Si23 38 0.0 1
14 {} {0.598430528251 0.307224551075 0.192847957087} Si24 39 0.0 1
14 {} {0.599330802041 0.383393822593 0.317697609344} Si25 40 0.0 1
14 {} {0.353055567898 0.539054858308 0.433249694456} Si26 41 0.0 1
14 {} {0.606051741044 0.538949314882 0.309477307487} Si27 42 0.0 1
14 {} {0.351018751925 0.458314142362 0.0669160328031} Si28 43 0.0 1
14 {} {0.344827775128 0.229090367095 0.442021433561} Si29 44 0.0 1
14 {} {0.600511920903 0.459359018254 0.195645235672} Si30 45 0.0 1
14 {} {0.594870857926 0.228729501643 0.313916042639} Si31 46 0.0 1
8 {} {0.85352277791 0.594235482253 0.526666506179} O9 47 0.0 1
1 {} {0.945483339201 0.621296633402 0.524650658425} H8 48 0.0 1
8 {} {0.615008828728 0.589794628035 0.20998492003} O10 49 0.0 1
1 {} {0.513502571673 0.593956873119 0.150769034394} H9 50 0.0 1
8 {} {0.833789970386 0.178167056559 0.541430541352} O11 51 0.0 1
1 {} {0.43295458412 0.174474321615 0.601336910377} H10 52 0.0 1
8 {} {0.583991384742 0.177122607835 0.215861967392} O12 53 0.0 1
1 {} {0.682894827635 0.173548747766 0.155672761673} H11 54 0.0 1
14 {} {0.348289353799 0.307455255889 0.564437823953} Si32 55 0.0 1
14 {} {0.34967987723 0.38378386589 0.939428063209} Si33 56 0.0 1
14 {} {0.598468915626 0.307926696605 0.693446841067} Si34 57 0.0 1
14 {} {0.59936284566 0.385850050164 0.81220848155} Si35 58 0.0 1
14 {} {0.35010289647 0.536678678396 0.95133033677} Si36 59 0.0 1
14 {} {0.598290069306 0.540007854139 0.82270952273} Si37 60 0.0 1
14 {} {0.350095013214 0.463138305565 0.562611378262} Si38 61 0.0 1
14 {} {0.344856668566 0.22854640983 0.942805646789} Si39 62 0.0 1
14 {} {0.600317429809 0.464185487109 0.691877396563} Si40 63 0.0 1
14 {} {0.59482106865 0.229315078185 0.814890302213} Si41 64 0.0 1
8 {} {0.862253655404 0.589472839919 0.0439666585647} O13 65 0.0 1
1 {} {0.762608300353 0.593591185631 0.104919960699} H12 66 0.0 1
8 {} {0.592711465798 0.595246126375 0.7425585408} O14 67 0.0 1
14 {} {0.602492637672 0.660002778172 0.742033751812} Si42 68 0.0 1
8 {} {0.833937697264 0.17705659018 0.0410410954637} O15 69 0.0 1
1 {} {0.432791102615 0.173492963089 0.101210185378} H13 70 0.0 1
8 {} {0.583819015557 0.178477823721 0.714715835273} O16 71 0.0 1
1 {} {0.683130505089 0.17503024908 0.654667699406} H14 72 0.0 1
7 {} {0.463652711344 0.686934723737 0.636418412112} N 73 0.0 1
1 {} {0.447169236802 0.739520614588 0.64541358185} H16 74 0.0 1
9 {} {0.802981563802 0.67541151239 0.721013103883} F4 75 0.0 1
9 {} {0.353836313146 0.679981095146 0.38673306115} F5 76 0.0 1
9 {} {0.552959085299 0.68068634955 0.876392209162} F3 77 0.0 1
9 {} {0.13511946917 0.667762966636 0.557951534985} F1 78 0.0 1
9 {} {0.427751185803 0.786369840341 0.666260055782} F2 79 0.0 1
9 {} {0.572929540406 0.745453573602 0.518061634641} F6 80 0.0 1
@end
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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