./iterations/neb0_image07_iter45.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image07
@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 {} {0.849071747547 0.307548171076 0.0630119908516} Si1 1 0.0 1
14 {} {0.84979778347 0.38518892191 0.444584091884} Si2 2 0.0 1
14 {} {0.0990683491401 0.30734827017 0.192705541152} Si3 3 0.0 1
14 {} {0.0992111519361 0.383473210393 0.317655708068} Si4 4 0.0 1
14 {} {0.857083040731 0.541381939344 0.437176740485} Si5 5 0.0 1
14 {} {0.104654466549 0.538221800686 0.30805985021} Si6 6 0.0 1
14 {} {0.850007179368 0.458746246553 0.0658928597826} Si7 7 0.0 1
14 {} {0.845363551486 0.229658137378 0.442089009359} Si8 8 0.0 1
14 {} {0.10031035254 0.458856254326 0.193553162376} Si9 9 0.0 1
14 {} {0.0952236630988 0.228914523383 0.31390388508} Si10 10 0.0 1
8 {} {0.368623369497 0.596501773372 0.515300207663} O1 11 0.0 1
14 {} {0.342274234876 0.660590747827 0.517192609084} Si11 12 0.0 1
8 {} {0.111663578308 0.589594462339 0.210353536769} O2 13 0.0 1
1 {} {0.0118464780456 0.593411850498 0.150043029151} H1 14 0.0 1
8 {} {0.334551065177 0.17813327379 0.540703835789} O3 15 0.0 1
1 {} {0.933401333519 0.175130178295 0.601270166766} H2 16 0.0 1
8 {} {0.084207644136 0.177180113187 0.216009220891} O4 17 0.0 1
1 {} {0.183106119243 0.17372719734 0.155805036584} H3 18 0.0 1
14 {} {0.84942605926 0.307933365001 0.564977016619} Si12 19 0.0 1
14 {} {0.849629974033 0.384119480812 0.939102305046} Si13 20 0.0 1
14 {} {0.0993964791085 0.308926377725 0.694018897439} Si14 21 0.0 1
14 {} {0.100148169738 0.38744075475 0.812704188801} Si15 22 0.0 1
14 {} {0.849840872344 0.537339623719 0.94918085245} Si16 23 0.0 1
14 {} {0.101916425446 0.543034700859 0.82486172457} Si17 24 0.0 1
14 {} {0.8510164942 0.463975682742 0.562202548163} Si18 25 0.0 1
14 {} {0.845375259246 0.228925507817 0.942570762788} Si19 26 0.0 1
14 {} {0.100174900071 0.466540313538 0.692316806782} Si20 27 0.0 1
14 {} {0.0955692880473 0.229958820756 0.815037660878} Si21 28 0.0 1
8 {} {0.364363546728 0.588792913905 0.046700151011} O5 29 0.0 1
1 {} {0.263778741155 0.593865848568 0.105546450222} H4 30 0.0 1
8 {} {0.136731118965 0.602769690848 0.773176023078} O6 31 0.0 1
1 {} {0.0646959277034 0.621581885085 0.714144973968} H5 32 0.0 1
8 {} {0.33434166446 0.177338566745 0.0410145782796} O7 33 0.0 1
1 {} {0.933339185439 0.173851203846 0.101082991427} H6 34 0.0 1
8 {} {0.0845151802262 0.179278009961 0.714190741139} O8 35 0.0 1
1 {} {0.183937777522 0.175648922667 0.654319357637} H7 36 0.0 1
14 {} {0.349047468692 0.307586563301 0.0629955835116} Si22 37 0.0 1
14 {} {0.349172224052 0.386007173009 0.444549851968} Si23 38 0.0 1
14 {} {0.599048250981 0.307636372596 0.192618402729} Si24 39 0.0 1
14 {} {0.599792123498 0.383698459318 0.318180957811} Si25 40 0.0 1
14 {} {0.356832822977 0.541334949369 0.432180042888} Si26 41 0.0 1
14 {} {0.607452822501 0.539154592519 0.308945728949} Si27 42 0.0 1
14 {} {0.351678979389 0.45854974485 0.0677621766074} Si28 43 0.0 1
14 {} {0.345297695744 0.229556573085 0.441876393744} Si29 44 0.0 1
14 {} {0.602067518061 0.459518397757 0.195161811445} Si30 45 0.0 1
14 {} {0.595390042097 0.229234189791 0.313997888551} Si31 46 0.0 1
8 {} {0.862194119016 0.592076718546 0.533466995362} O9 47 0.0 1
1 {} {0.94223248826 0.62194576986 0.520891412991} H8 48 0.0 1
8 {} {0.614610238543 0.590944645591 0.212413545271} O10 49 0.0 1
1 {} {0.513834372597 0.594206032959 0.152734202903} H9 50 0.0 1
8 {} {0.83428151728 0.178295675892 0.541016554697} O11 51 0.0 1
1 {} {0.43360936995 0.174727979619 0.600908978059} H10 52 0.0 1
8 {} {0.584544466144 0.177577109572 0.215900881173} O12 53 0.0 1
1 {} {0.683443295782 0.174082837251 0.155715643457} H11 54 0.0 1
14 {} {0.348945807467 0.308162582872 0.564531684411} Si32 55 0.0 1
14 {} {0.350143065018 0.384309672934 0.939741122355} Si33 56 0.0 1
14 {} {0.598997230603 0.308293683417 0.693539459656} Si34 57 0.0 1
14 {} {0.599584247118 0.386281035509 0.812542222824} Si35 58 0.0 1
14 {} {0.349532640159 0.536611082029 0.951685523947} Si36 59 0.0 1
14 {} {0.598104728712 0.539339810368 0.824839314241} Si37 60 0.0 1
14 {} {0.350177390572 0.46542397425 0.562091016944} Si38 61 0.0 1
14 {} {0.345576126581 0.228900690258 0.942683621555} Si39 62 0.0 1
14 {} {0.600370784269 0.46459234464 0.691534465902} Si40 63 0.0 1
14 {} {0.595394905904 0.229596360904 0.81478286618} Si41 64 0.0 1
8 {} {0.861119783183 0.589733124969 0.0443371333373} O13 65 0.0 1
1 {} {0.762154055742 0.594269483828 0.104678278049} H12 66 0.0 1
8 {} {0.598159007777 0.595344348991 0.745293676745} O14 67 0.0 1
14 {} {0.598152162561 0.659626202692 0.744982441111} Si42 68 0.0 1
8 {} {0.834461671616 0.177359179824 0.0408732035876} O15 69 0.0 1
1 {} {0.433251214102 0.173934092277 0.101220097435} H13 70 0.0 1
8 {} {0.584429365643 0.178718489875 0.714536171311} O16 71 0.0 1
1 {} {0.683685137057 0.175338217677 0.65442583581} H14 72 0.0 1
7 {} {0.448616800604 0.688141790178 0.646137076761} N 73 0.0 1
1 {} {0.435304822554 0.752661933065 0.657580520486} H16 74 0.0 1
9 {} {0.791812140564 0.678967484799 0.717701614786} F4 75 0.0 1
9 {} {0.295092715855 0.679326875242 0.378277883421} F5 76 0.0 1
9 {} {0.548213800165 0.680195706298 0.879052397541} F3 77 0.0 1
9 {} {0.136913847754 0.667640433941 0.56959382177} F1 78 0.0 1
9 {} {0.432908792344 0.791370102609 0.662081995479} F2 79 0.0 1
9 {} {0.562748485779 0.689233075185 0.491732298747} 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
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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
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
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Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end