./iterations/neb0_image05_iter71.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image05
@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 {} {0.848814419169 0.307667440545 0.0636348958064} Si1 1 0.0 1
14 {} {0.849244312272 0.38513682683 0.444189496585} Si2 2 0.0 1
14 {} {0.0987854159437 0.30740752026 0.192642980932} Si3 3 0.0 1
14 {} {0.0982585290859 0.38365073298 0.318149684579} Si4 4 0.0 1
14 {} {0.854689029202 0.539835490427 0.436479451004} Si5 5 0.0 1
14 {} {0.101260234433 0.536608570231 0.307380007034} Si6 6 0.0 1
14 {} {0.850057116867 0.459373326718 0.0629017547105} Si7 7 0.0 1
14 {} {0.845222853415 0.229656841717 0.442005639025} Si8 8 0.0 1
14 {} {0.0979039246241 0.45841534954 0.190502456028} Si9 9 0.0 1
14 {} {0.0950585033353 0.228976051735 0.314218906858} Si10 10 0.0 1
8 {} {0.34559842782 0.593042955967 0.513857568425} O1 11 0.0 1
14 {} {0.331245912379 0.655939238735 0.51621412629} Si11 12 0.0 1
8 {} {0.110224815363 0.589889375088 0.213205540998} O2 13 0.0 1
1 {} {0.0117664314685 0.593433899991 0.152106490464} H1 14 0.0 1
8 {} {0.33447665199 0.178229232407 0.540940472442} O3 15 0.0 1
1 {} {0.933413173069 0.175159605081 0.601509603881} H2 16 0.0 1
8 {} {0.084251765464 0.17718143282 0.216158284274} O4 17 0.0 1
1 {} {0.182994056819 0.173776581062 0.155837970818} H3 18 0.0 1
14 {} {0.849339300933 0.307892159044 0.56527818291} Si12 19 0.0 1
14 {} {0.84961600116 0.384052102083 0.937960049852} Si13 20 0.0 1
14 {} {0.0993472144882 0.308714595775 0.69327394525} Si14 21 0.0 1
14 {} {0.099467922473 0.386640329049 0.813009537755} Si15 22 0.0 1
14 {} {0.852507182617 0.538442533102 0.947492613671} Si16 23 0.0 1
14 {} {0.106266541376 0.541123072213 0.826413417539} Si17 24 0.0 1
14 {} {0.850178805873 0.463491512947 0.564294563185} Si18 25 0.0 1
14 {} {0.845226336545 0.228991573731 0.94241363686} Si19 26 0.0 1
14 {} {0.0988064889289 0.465246345724 0.693309326936} Si20 27 0.0 1
14 {} {0.0954485972309 0.229979281556 0.814994822152} Si21 28 0.0 1
8 {} {0.364300815752 0.589223284187 0.047605003746} O5 29 0.0 1
1 {} {0.26335282757 0.593691974971 0.106106729564} H4 30 0.0 1
8 {} {0.131546257476 0.599121700934 0.756610445946} O6 31 0.0 1
1 {} {0.0308994087998 0.619830695332 0.732609866778} H5 32 0.0 1
8 {} {0.334385897528 0.177189956532 0.0409304212665} O7 33 0.0 1
1 {} {0.933080485328 0.173867872073 0.101092310437} H6 34 0.0 1
8 {} {0.0846398903293 0.178983543844 0.714719317175} O8 35 0.0 1
1 {} {0.183756766725 0.175541060911 0.654566637725} H7 36 0.0 1
14 {} {0.348895909386 0.307440089766 0.0636668614448} Si22 37 0.0 1
14 {} {0.34909401003 0.385005507396 0.442824348125} Si23 38 0.0 1
14 {} {0.59887916476 0.307728201147 0.192914104614} Si24 39 0.0 1
14 {} {0.600153007198 0.383977730699 0.318491857288} Si25 40 0.0 1
14 {} {0.352462003994 0.536883929601 0.430479241506} Si26 41 0.0 1
14 {} {0.60651241996 0.537532819793 0.309014775506} Si27 42 0.0 1
14 {} {0.35145349867 0.457908300171 0.0684365731893} Si28 43 0.0 1
14 {} {0.345049069331 0.229627379918 0.441820302948} Si29 44 0.0 1
14 {} {0.603299539607 0.458892051158 0.191636241028} Si30 45 0.0 1
14 {} {0.595147527031 0.229165640568 0.314269701035} Si31 46 0.0 1
8 {} {0.851312817302 0.593252002836 0.527968711737} O9 47 0.0 1
1 {} {0.93554104891 0.621146969019 0.514675643458} H8 48 0.0 1
8 {} {0.612816093261 0.590378129055 0.214080564326} O10 49 0.0 1
1 {} {0.513094218366 0.593446729432 0.153379461071} H9 50 0.0 1
8 {} {0.834429117156 0.178254880414 0.54116104127} O11 51 0.0 1
1 {} {0.433519611967 0.174971261886 0.60114852911} H10 52 0.0 1
8 {} {0.584498277692 0.177376497333 0.216163249638} O12 53 0.0 1
1 {} {0.683199392629 0.174025645537 0.155804103432} H11 54 0.0 1
14 {} {0.348735747112 0.307861252586 0.564650802597} Si32 55 0.0 1
14 {} {0.349176978812 0.383892921135 0.938605651374} Si33 56 0.0 1
14 {} {0.598732872806 0.308319674322 0.692671519062} Si34 57 0.0 1
14 {} {0.599315971187 0.386011069445 0.813334297297} Si35 58 0.0 1
14 {} {0.353912508285 0.536311081455 0.952840409035} Si36 59 0.0 1
14 {} {0.60020126369 0.539040856725 0.824474954532} Si37 60 0.0 1
14 {} {0.348480472671 0.462783087674 0.565246551968} Si38 61 0.0 1
14 {} {0.34523652317 0.228877659965 0.942609459778} Si39 62 0.0 1
14 {} {0.599772957242 0.464051956986 0.69159608059} Si40 63 0.0 1
14 {} {0.595082290764 0.229694770325 0.814959937269} Si41 64 0.0 1
8 {} {0.859942835513 0.590807462369 0.0438933678219} O13 65 0.0 1
1 {} {0.761320436613 0.593919646592 0.105094116921} H12 66 0.0 1
8 {} {0.590766475911 0.595805251176 0.742480864363} O14 67 0.0 1
14 {} {0.606367879215 0.658680979171 0.736575650378} Si42 68 0.0 1
8 {} {0.834385312479 0.177284747426 0.0407273852119} O15 69 0.0 1
1 {} {0.433123712126 0.173901027768 0.101297553402} H13 70 0.0 1
8 {} {0.584512421766 0.178633998322 0.714861195926} O16 71 0.0 1
1 {} {0.683616031796 0.175341907313 0.654639313619} H14 72 0.0 1
7 {} {0.488164080431 0.685759310083 0.612040584101} N 73 0.0 1
1 {} {0.413256310931 0.75709183316 0.669461924905} H16 74 0.0 1
9 {} {0.804288580203 0.675940470645 0.718645901578} F4 75 0.0 1
9 {} {0.351419199616 0.680389363992 0.38209092401} F5 76 0.0 1
9 {} {0.536470780258 0.685705192416 0.859493991046} F3 77 0.0 1
9 {} {0.138928418415 0.671378477585 0.562107403124} F1 78 0.0 1
9 {} {0.40832954254 0.794002542974 0.686384444078} F2 79 0.0 1
9 {} {0.617713853948 0.710529932244 0.530915524191} 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
@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